General Information of the Compound
| Compound ID |
CP0945277
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| Compound Name |
(S)-3-(2-{[(S)-2-(2-{2-[2-tert-Butoxycarbonylamino-3-((S)-4-sulfooxy-phenyl)-propionylamino]-hexanoylamino}-acetylamino)-3-(1H-indol-3-yl)-propionyl]-methyl-amino}-hexanoylamino)-N-((S)-1-carbamoyl-2-phenyl-ethyl)-succinamic acid
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| Structure |
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| Formula |
C52H68N9NaO15S
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| Molecular Weight |
1114.221
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.[Na+]
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| InChI |
InChI=1S/C52H69N9O15S.Na/c1-6-8-18-37(57-48(68)40(61-51(71)75-52(3,4)5)26-32-21-23-34(24-22-32)76-77(72,73)74)46(66)55-30-43(62)56-41(27-33-29-54-36-20-14-13-17-35(33)36)49(69)58-38(19-9-7-2)47(67)60-42(28-44(63)64)50(70)59-39(45(53)65)25-31-15-11-10-12-16-31;/h10-17,20-24,29,37-42,54H,6-9,18-19,25-28,30H2,1-5H3,(H2,53,65)(H,55,66)(H,56,62)(H,57,68)(H,58,69)(H,59,70)(H,60,67)(H,61,71)(H,63,64)(H,72,73,74);/q;+1/p-1/t37-,38-,39-,40-,41-,42-;/m0./s1
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| InChIKey |
HJSQTFAEDKLUPO-PDDZESAZSA-M
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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