General Information of the Compound
| Compound ID |
CP0430352
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| Compound Name |
(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide
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| Structure |
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| Formula |
C102H163N23O31
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| Molecular Weight |
2207.556
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| 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)NCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(N)=O
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| InChI |
InChI=1S/C102H163N23O31/c1-67(2)51-77(103)95(135)113-61-90(130)117-69(5)93(133)124-86(63-126)101(141)120-82(53-71-57-111-79-15-9-7-13-75(71)79)99(139)122-84(55-73-59-106-65-115-73)97(137)109-21-25-145-29-33-149-37-41-153-45-49-155-47-43-151-39-35-147-31-27-143-23-18-88(128)108-20-12-11-17-81(92(105)132)119-89(129)19-24-144-28-32-148-36-40-152-44-48-156-50-46-154-42-38-150-34-30-146-26-22-110-98(138)85(56-74-60-107-66-116-74)123-100(140)83(54-72-58-112-80-16-10-8-14-76(72)80)121-102(142)87(64-127)125-94(134)70(6)118-91(131)62-114-96(136)78(104)52-68(3)4/h7-10,13-16,57-60,65-70,77-78,81-87,111-112,126-127H,11-12,17-56,61-64,103-104H2,1-6H3,(H2,105,132)(H,106,115)(H,107,116)(H,108,128)(H,109,137)(H,110,138)(H,113,135)(H,114,136)(H,117,130)(H,118,131)(H,119,129)(H,120,141)(H,121,142)(H,122,139)(H,123,140)(H,124,133)(H,125,134)/t69-,70-,77-,78-,81+,82-,83-,84-,85-,86-,87-/m1/s1
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| InChIKey |
QFVUVDBDFCTDSZ-ZSVZCQKCSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound