General Information of the Compound
| Compound ID |
CP0535265
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| Compound Name |
Benzoic acid 4-((S)-2-{(S)-2-[(azepane-1-carbonyl)-amino]-4-methyl-pentanoylamino}-2-tert-butoxycarbonyl-ethyl)-phenyl ester
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| Synonyms |
(S)-2-[[(S)-2-(Hexahydro-1H-azepine-1-ylcarbonylamino)-4-methylpentanoyl]amino]-3-[4-(benzoyloxy)phenyl]propionic acid tert-butyl ester
BDBM50076106
Benzoic acid 4-((S)-2-{(S)-2-[(azepane-1-carbonyl)-amino]-4-methyl-pentanoylamino}-2-tert-butoxycarbonyl-ethyl)-phenyl ester
CHEMBL135329
PD-151307
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| Structure |
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| Formula |
C33H45N3O6
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| Molecular Weight |
579.738
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)OC(C)(C)C
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| InChI |
InChI=1S/C33H45N3O6/c1-23(2)21-27(35-32(40)36-19-11-6-7-12-20-36)29(37)34-28(31(39)42-33(3,4)5)22-24-15-17-26(18-16-24)41-30(38)25-13-9-8-10-14-25/h8-10,13-18,23,27-28H,6-7,11-12,19-22H2,1-5H3,(H,34,37)(H,35,40)/t27-,28-/m0/s1
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| InChIKey |
IFZDICMQBAJLQQ-NSOVKSMOSA-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
Clinical Information about the Compound