General Information of the Compound
| Compound ID |
CP0437088
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| Compound Name |
(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-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]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C47H74N14O12S2
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| Molecular Weight |
1091.329
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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](CCCNC(N)=N)C(N)=O
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| InChI |
InChI=1S/C47H74N14O12S2/c1-5-25(4)38-45(72)56-29(14-15-35(48)63)40(67)57-32(22-36(49)64)42(69)59-33(23-75-74-19-16-37(65)54-31(43(70)60-38)21-26-10-12-27(62)13-11-26)46(73)61-18-7-9-34(61)44(71)58-30(20-24(2)3)41(68)55-28(39(50)66)8-6-17-53-47(51)52/h10-13,24-25,28-34,38,62H,5-9,14-23H2,1-4H3,(H2,48,63)(H2,49,64)(H2,50,66)(H,54,65)(H,55,68)(H,56,72)(H,57,67)(H,58,71)(H,59,69)(H,60,70)(H4,51,52,53)/t25-,28-,29-,30-,31-,32-,33-,34-,38-/m0/s1
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| InChIKey |
VVWBLAMYOYDNGP-HRJIXVTLSA-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