General Information of the Compound
Compound ID
CP0424400
Compound Name
(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
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Structure
Formula
C129H207N43O33S2
Molecular Weight
2952.477
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
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InChI
InChI=1S/C129H207N43O33S2/c1-14-67(9)100(121(201)159-79(38-26-46-143-127(135)136)108(188)152-70(12)103(183)169-99(66(7)8)120(200)171-101(68(10)15-2)122(202)162-84(51-72-30-18-16-19-31-72)114(194)166-91(63-207)117(197)165-88(60-174)105(185)148-55-93(176)147-56-94(177)155-89(61-175)116(196)156-80(39-27-47-144-128(137)138)111(191)163-86(124(204)205)53-74-54-146-77-36-23-22-34-75(74)77)170-115(195)85(52-73-32-20-17-21-33-73)161-112(192)82(42-43-97(180)181)157-109(189)78(37-25-45-142-126(133)134)154-95(178)57-149-106(186)87(59-173)164-113(193)83(50-64(3)4)160-110(190)81(40-28-48-145-129(139)140)158-119(199)98(65(5)6)168-96(179)58-150-107(187)90(62-206)167-118(198)92-41-29-49-172(92)123(203)71(13)153-102(182)69(11)151-104(184)76(130)35-24-44-141-125(131)132/h16-23,30-34,36,54,64-71,76,78-92,98-101,146,173-175,206-207H,14-15,24-29,35,37-53,55-63,130H2,1-13H3,(H,147,176)(H,148,185)(H,149,186)(H,150,187)(H,151,184)(H,152,188)(H,153,182)(H,154,178)(H,155,177)(H,156,196)(H,157,189)(H,158,199)(H,159,201)(H,160,190)(H,161,192)(H,162,202)(H,163,191)(H,164,193)(H,165,197)(H,166,194)(H,167,198)(H,168,179)(H,169,183)(H,170,195)(H,171,200)(H,180,181)(H,204,205)(H4,131,132,141)(H4,133,134,142)(H4,135,136,143)(H4,137,138,144)(H4,139,140,145)/t67-,68-,69-,70-,71-,76-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,98-,99-,100-,101-/m0/s1
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InChIKey
AEHHUKAULRLFJU-CQXCVOCJSA-N
Physicochemical Property
logP
-14.2764
Rotatable Bonds
94
Heavy Atom Count
207
Polar Areas
1246.91
Hydrogen Bond Donor Count
44
Hydrogen Bond Acceptor Count
39
Complexity
207

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 91929858
ChEMBL ID
CHEMBL2030692
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT05534, Relaxin-3 receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS