benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate

C41H52N4O5 — CID 57274429

IUPACbenzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate
SMILESCCCCCC[C@@H](CC(N)=O)N(CCC)C(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C41H52N4O5/c1-3-5-6-13-21-33(27-38(42)46)45(26-4-2)41(49)36(23-16-25-39(47)50-30-32-19-11-8-12-20-32)43-40(48)35-29-44(28-31-17-9-7-10-18-31)37-24-15-14-22-34(35)37/h7-12,14-15,17-20,22,24,29,33,36H,3-6,13,16,21,23,25-28,30H2,1-2H3,(H2,42,46)(H,43,48)/t33-,36-/m0/s1
InChIKeyHXXQVUILEICITK-JUKUECOXSA-N
MW680.89 g/mol
LogP7.15
Rot. Bonds21

About benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate

benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate (PubChem CID 57274429) has the molecular formula C41H52N4O5 and a molecular weight of 680.89 g/mol. Its IUPAC name is benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate.

Molecular Properties

Compound Namebenzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate
PubChem CID57274429
Molecular FormulaC41H52N4O5
Molecular Weight680.89 g/mol
Exact Mass680.39
IUPAC Namebenzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate
SMILESCCCCCC[C@@H](CC(N)=O)N(CCC)C(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C41H52N4O5/c1-3-5-6-13-21-33(27-38(42)46)45(26-4-2)41(49)36(23-16-25-39(47)50-30-32-19-11-8-12-20-32)43-40(48)35-29-44(28-31-17-9-7-10-18-31)37-24-15-14-22-34(35)37/h7-12,14-15,17-20,22,24,29,33,36H,3-6,13,16,21,23,25-28,30H2,1-2H3,(H2,42,46)(H,43,48)/t33-,36-/m0/s1
InChIKeyHXXQVUILEICITK-JUKUECOXSA-N
XLogP7.15
TPSA123.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.89
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

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-[[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate
CID 57068156
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
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
methyl (5S)-6-[[(3S)-1-amino-1-oxododecan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-2-carbonyl]amino]-6-oxohexanoate
CID 57225590
(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-[[(3S)-1-amino-1-oxohexadecan-3-yl]-butylamino]-6-oxo-5-(quinoline-2-carbonylamino)hexanoic acid
CID 57095984
benzyl (5S)-5-amino-6-[[(3S)-hexadecan-3-yl]-(2-phenylethyl)amino]-6-oxohexanoate
CID 139915479
2-[(1-benzylindole-3-carbonyl)amino]propanediamide
CID 31404077
1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate
CID 54175512
N-[(2R)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-benzylindole-3-carboxamide
CID 129375242
1-O-[(3S)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]amino]hexanedioate
CID 57258938

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate?
The IUPAC name of benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate (CID 57274429) is benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate.
What is the SMILES notation for benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate?
The canonical SMILES for benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate is CCCCCC[C@@H](CC(N)=O)N(CCC)C(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate?
The InChIKey is HXXQVUILEICITK-JUKUECOXSA-N. The full InChI is InChI=1S/C41H52N4O5/c1-3-5-6-13-21-33(27-38(42)46)45(26-4-2)41(49)36(23-16-25-39(47)50-30-32-19-11-8-12-20-32)43-40(48)35-29-44(28-31-17-9-7-10-18-31)37-24-15-14-22-34(35)37/h7-12,14-15,17-20,22,24,29,33,36H,3-6,13,16,21,23,25-28,30H2,1-2H3,(H2,42,46)(H,43,48)/t33-,36-/m0/s1.
What are the key properties of benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate?
benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate has a molecular weight of 680.89 g/mol, XLogP of 7.15, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-6-[[(3S)-1-amino-1-oxononan-3-yl]-propylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate is sourced from PubChem (CID 57274429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).