General Information of the Compound
| Compound ID |
CP0376039
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C110H174N34O26
|
||||||||||||||||||
| Molecular Weight |
2388.814
|
||||||||||||||||||
| Canonical SMILES |
CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C110H174N34O26/c1-11-21-73(131-90(153)60(8)127-100(163)82-26-20-47-144(82)107(170)74(22-14-15-42-111)132-98(161)80(55-145)138-101(164)83-27-19-46-143(83)105(168)69(112)49-62-28-34-66(147)35-29-62)106(169)142(10)81(25-18-45-125-110(120)121)99(162)136-78(52-65-54-122-56-126-65)94(157)135-77(51-64-32-38-68(149)39-33-64)97(160)139-86(58(6)12-2)102(165)137-79(53-85(114)151)95(158)134-76(48-57(4)5)96(159)140-87(59(7)13-3)103(166)141-88(61(9)146)104(167)130-71(24-17-44-124-109(118)119)91(154)129-72(40-41-84(113)150)93(156)128-70(23-16-43-123-108(116)117)92(155)133-75(89(115)152)50-63-30-36-67(148)37-31-63/h28-39,54,56-61,69-83,86-88,145-149H,11-27,40-53,55,111-112H2,1-10H3,(H2,113,150)(H2,114,151)(H2,115,152)(H,122,126)(H,127,163)(H,128,156)(H,129,154)(H,130,167)(H,131,153)(H,132,161)(H,133,155)(H,134,158)(H,135,157)(H,136,162)(H,137,165)(H,138,164)(H,139,160)(H,140,159)(H,141,166)(H4,116,117,123)(H4,118,119,124)(H4,120,121,125)/t58-,59-,60-,61+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,86-,87-,88-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NPACAWUVVMTQHW-KGMJBNTPSA-N
|
||||||||||||||||||
| Physicochemical Property |
"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). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
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: PT02259, Neuropeptide Y receptor type 1
Protein ID: PT01611, Neuropeptide Y receptor type 2