General Information of the Compound
| Compound ID |
CP0901651
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| Compound Name |
(S)-1-((3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-15-(4-chlorobenzyl)-9-isopropyl-5,8,11,14,17-pentaoxo-12-(thiophen-2-ylmethyl)-1-thia-4,7,10,13,16-pentaazacycloicosane-3-carbonyl)-N-((R)-1-(benzylamino)-5-guanidino-1-oxopentan-2-yl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C50H67ClN12O9S2
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| Molecular Weight |
1079.748
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| Canonical SMILES |
CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)NCc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O
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| InChI |
InChI=1S/C50H67ClN12O9S2/c1-29(2)42-48(71)60-37(26-40(52)64)45(68)61-38(49(72)63-21-7-14-39(63)47(70)58-34(13-6-20-55-50(53)54)43(66)56-27-31-10-4-3-5-11-31)28-73-22-9-15-41(65)57-35(24-30-16-18-32(51)19-17-30)44(67)59-36(46(69)62-42)25-33-12-8-23-74-33/h3-5,8,10-12,16-19,23,29,34-39,42H,6-7,9,13-15,20-22,24-28H2,1-2H3,(H2,52,64)(H,56,66)(H,57,65)(H,58,70)(H,59,67)(H,60,71)(H,61,68)(H,62,69)(H4,53,54,55)/t34-,35+,36+,37+,38+,39+,42+/m1/s1
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| InChIKey |
QNIXXYYNZBAXSK-GUPRDMPJSA-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: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor