General Information of the Compound
| Compound ID |
CP0405637
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| Compound Name |
(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C50H71N11O12S2
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| Molecular Weight |
1082.317
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[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](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C50H71N11O12S2/c1-5-28(4)42-49(72)55-32(17-18-39(51)63)44(67)57-36(25-40(52)64)46(69)59-37(26-75-74-21-19-41(65)54-35(47(70)60-42)24-30-13-15-31(62)16-14-30)50(73)61-20-9-12-38(61)48(71)58-34(22-27(2)3)45(68)56-33(43(53)66)23-29-10-7-6-8-11-29/h6-8,10-11,13-16,27-28,32-38,42,62H,5,9,12,17-26H2,1-4H3,(H2,51,63)(H2,52,64)(H2,53,66)(H,54,65)(H,55,72)(H,56,68)(H,57,67)(H,58,71)(H,59,69)(H,60,70)/t28-,32-,33-,34-,35-,36-,37-,38-,42-/m0/s1
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| InChIKey |
XLCQEVVNDWAZBF-XGMRCFMXSA-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