benzyl (5S)-6-[[(2S)-4-amino-1-(4-butylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate

C46H53ClN4O5 — CID 57028375

IUPACbenzyl (5S)-6-[[(2S)-4-amino-1-(4-butylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate
SMILESCCCCc1ccc(C[C@@H](CC(N)=O)N(CCC)C(=O)[C@H](CCCC(=O)OCc2ccccc2)NC(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)cc1
InChIInChI=1S/C46H53ClN4O5/c1-3-5-14-33-23-25-34(26-24-33)28-37(29-43(48)52)51(27-4-2)46(55)41(20-13-22-44(53)56-32-35-15-7-6-8-16-35)49-45(54)39-31-50(42-21-12-10-18-38(39)42)30-36-17-9-11-19-40(36)47/h6-12,15-19,21,23-26,31,37,41H,3-5,13-14,20,22,27-30,32H2,1-2H3,(H2,48,52)(H,49,54)/t37-,41-/m0/s1
InChIKeyAYFBSWJCCSJGAL-IOPIWRGFSA-N
MW777.41 g/mol
LogP8.42
Rot. Bonds21

About benzyl (5S)-6-[[(2S)-4-amino-1-(4-butylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate

benzyl (5S)-6-[[(2S)-4-amino-1-(4-butylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate (PubChem CID 57028375) has the molecular formula C46H53ClN4O5 and a molecular weight of 777.41 g/mol. Its IUPAC name is benzyl (5S)-6-[[(2S)-4-amino-1-(4-butylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate.

Molecular Properties

Compound Namebenzyl (5S)-6-[[(2S)-4-amino-1-(4-butylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate
PubChem CID57028375
Molecular FormulaC46H53ClN4O5
Molecular Weight777.41 g/mol
Exact Mass776.37
IUPAC Namebenzyl (5S)-6-[[(2S)-4-amino-1-(4-butylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate
SMILESCCCCc1ccc(C[C@@H](CC(N)=O)N(CCC)C(=O)[C@H](CCCC(=O)OCc2ccccc2)NC(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)cc1
InChIInChI=1S/C46H53ClN4O5/c1-3-5-14-33-23-25-34(26-24-33)28-37(29-43(48)52)51(27-4-2)46(55)41(20-13-22-44(53)56-32-35-15-7-6-8-16-35)49-45(54)39-31-50(42-21-12-10-18-38(39)42)30-36-17-9-11-19-40(36)47/h6-12,15-19,21,23-26,31,37,41H,3-5,13-14,20,22,27-30,32H2,1-2H3,(H2,48,52)(H,49,54)/t37-,41-/m0/s1
InChIKeyAYFBSWJCCSJGAL-IOPIWRGFSA-N
XLogP8.42
TPSA123.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.41
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (5S)-6-[[(2S)-4-amino-1-(4-methylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate
CID 57230799
benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate
CID 57004367
benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate
CID 57274429
benzyl (5S)-6-[[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate
CID 57068156
(5S)-6-[[(2S)-4-amino-3-(4-butylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoic acid
CID 57313353
(5S)-6-[[(2S)-4-amino-1-(4-heptylphenyl)-4-oxobutan-2-yl]-butylamino]-5-[[2-[(2-chlorophenyl)methyl]-1H-indole-3-carbonyl]amino]-6-oxohexanoic acid
CID 67623276
methyl (5S)-6-[[(3S)-1-amino-1-oxododecan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-2-carbonyl]amino]-6-oxohexanoate
CID 57225590
1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[[2-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl] (2S)-2-propylpropanedioate
CID 57012856
benzyl 6-[(4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl)-ethylamino]-2-(1H-indole-3-carbonylamino)-5-(naphthalen-1-ylmethyl)-6-oxohexanoate
CID 70127893
3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-N-(3-phenylpropyl)propanamide
CID 20899830
benzyl (5S)-5-amino-6-[[(3S)-hexadecan-3-yl]-(2-phenylethyl)amino]-6-oxohexanoate
CID 139915479
N-[(2R)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-benzylindole-3-carboxamide
CID 129375242

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-6-[[(2S)-4-amino-1-(4-butylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate?
The IUPAC name of benzyl (5S)-6-[[(2S)-4-amino-1-(4-butylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate (CID 57028375) is benzyl (5S)-6-[[(2S)-4-amino-1-(4-butylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate.
What is the SMILES notation for benzyl (5S)-6-[[(2S)-4-amino-1-(4-butylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate?
The canonical SMILES for benzyl (5S)-6-[[(2S)-4-amino-1-(4-butylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate is CCCCc1ccc(C[C@@H](CC(N)=O)N(CCC)C(=O)[C@H](CCCC(=O)OCc2ccccc2)NC(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)cc1.
What is the InChIKey of benzyl (5S)-6-[[(2S)-4-amino-1-(4-butylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate?
The InChIKey is AYFBSWJCCSJGAL-IOPIWRGFSA-N. The full InChI is InChI=1S/C46H53ClN4O5/c1-3-5-14-33-23-25-34(26-24-33)28-37(29-43(48)52)51(27-4-2)46(55)41(20-13-22-44(53)56-32-35-15-7-6-8-16-35)49-45(54)39-31-50(42-21-12-10-18-38(39)42)30-36-17-9-11-19-40(36)47/h6-12,15-19,21,23-26,31,37,41H,3-5,13-14,20,22,27-30,32H2,1-2H3,(H2,48,52)(H,49,54)/t37-,41-/m0/s1.
What are the key properties of benzyl (5S)-6-[[(2S)-4-amino-1-(4-butylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate?
benzyl (5S)-6-[[(2S)-4-amino-1-(4-butylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate has a molecular weight of 777.41 g/mol, XLogP of 8.42, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-6-[[(2S)-4-amino-1-(4-butylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate is sourced from PubChem (CID 57028375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).