General Information of the Compound
| Compound ID |
CP0552664
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3R)-4-[[(2R)-6-amino-1-[2-[2-[2-[2-[2-[3-[[(2S)-1-amino-6-[3-[2-[2-[2-[2-[2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-3-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-amino-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C127H212N34O37
|
||||||||||||||||||
| Molecular Weight |
2807.294
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)NCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C127H212N34O37/c1-77(2)64-87(131)110(173)144-72-105(168)146-80(7)109(172)156-98(73-162)118(181)153-95(67-82-70-143-88-22-9-8-20-85(82)88)115(178)154-96(68-83-71-137-76-145-83)116(179)150-92(26-17-39-142-127(135)136)125(188)161-43-19-27-101(161)121(184)155-97(69-106(169)170)117(180)148-90(24-11-14-36-129)111(174)139-40-46-191-50-54-195-59-63-198-61-57-194-53-49-190-45-34-104(167)147-89(108(132)171)23-12-15-37-138-103(166)33-44-189-48-52-193-56-60-197-62-58-196-55-51-192-47-41-140-112(175)91(25-16-38-141-126(133)134)149-114(177)94(66-81-29-31-84(165)32-30-81)152-119(182)99(74-163)157-113(176)93(65-78(3)4)151-120(183)100(75-164)158-123(186)107(79(5)6)159-122(185)102-28-18-42-160(102)124(187)86(130)21-10-13-35-128/h8-9,20,22,29-32,70-71,76-80,86-87,89-102,107,143,162-165H,10-19,21,23-28,33-69,72-75,128-131H2,1-7H3,(H2,132,171)(H,137,145)(H,138,166)(H,139,174)(H,140,175)(H,144,173)(H,146,168)(H,147,167)(H,148,180)(H,149,177)(H,150,179)(H,151,183)(H,152,182)(H,153,181)(H,154,178)(H,155,184)(H,156,172)(H,157,176)(H,158,186)(H,159,185)(H,169,170)(H4,133,134,141)(H4,135,136,142)/t80-,86+,87-,89+,90-,91+,92-,93+,94+,95-,96-,97-,98-,99+,100+,101-,102+,107+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
AIEOVNRCZFTTKJ-RZZKXKCISA-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