General Information of the Compound
| Compound ID |
CP0430562
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| Compound Name |
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(5R,8S,11S,14S,17S)-8-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-14-[(2S)-butan-2-yl]-17-[(4-hydroxyphenyl)methyl]-7,10,13,16,19-pentaoxo-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.4.0]octacosa-1(28),24,26-triene-5-carbonyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C51H74N14O12S2
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| Molecular Weight |
1139.373
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2ccccc2CSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C51H74N14O12S2/c1-3-28(2)43-49(76)61-34(16-17-39(52)67)45(72)62-36(23-40(53)68)46(73)63-37(50(77)65-20-7-11-38(65)48(75)60-33(10-6-19-57-51(55)56)44(71)58-24-41(54)69)27-79-26-31-9-5-4-8-30(31)25-78-21-18-42(70)59-35(47(74)64-43)22-29-12-14-32(66)15-13-29/h4-5,8-9,12-15,28,33-38,43,66H,3,6-7,10-11,16-27H2,1-2H3,(H2,52,67)(H2,53,68)(H2,54,69)(H,58,71)(H,59,70)(H,60,75)(H,61,76)(H,62,72)(H,63,73)(H,64,74)(H4,55,56,57)/t28-,33-,34-,35-,36-,37-,38-,43-/m0/s1
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| InChIKey |
XYHRDUDUOHRZSR-SXXMFYQFSA-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
Protein ID: PT01658, Oxytocin receptor
Protein ID: PT01839, Vasopressin V1a receptor
Protein ID: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor