3-[2-[[(1S)-3-[benzyl(methyl)amino]-3-oxo-1-phenylpropyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid

C31H36N4O3 — CID 67716218

IUPAC3-[2-[[(1S)-3-[benzyl(methyl)amino]-3-oxo-1-phenylpropyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid
SMILESCN(Cc1ccccc1)C(=O)C[C@H](NCCNC(CC(=O)O)Cc1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C31H36N4O3/c1-35(22-23-10-4-2-5-11-23)30(36)20-29(24-12-6-3-7-13-24)33-17-16-32-26(19-31(37)38)18-25-21-34-28-15-9-8-14-27(25)28/h2-15,21,26,29,32-34H,16-20,22H2,1H3,(H,37,38)/t26?,29-/m0/s1
InChIKeyFCEBSSXJLKDIIF-BTMGADRYSA-N
MW512.65 g/mol
LogP4.52
Rot. Bonds14

About 3-[2-[[(1S)-3-[benzyl(methyl)amino]-3-oxo-1-phenylpropyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid

3-[2-[[(1S)-3-[benzyl(methyl)amino]-3-oxo-1-phenylpropyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid (PubChem CID 67716218) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 3-[2-[[(1S)-3-[benzyl(methyl)amino]-3-oxo-1-phenylpropyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-[2-[[(1S)-3-[benzyl(methyl)amino]-3-oxo-1-phenylpropyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid
PubChem CID67716218
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC Name3-[2-[[(1S)-3-[benzyl(methyl)amino]-3-oxo-1-phenylpropyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid
SMILESCN(Cc1ccccc1)C(=O)C[C@H](NCCNC(CC(=O)O)Cc1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C31H36N4O3/c1-35(22-23-10-4-2-5-11-23)30(36)20-29(24-12-6-3-7-13-24)33-17-16-32-26(19-31(37)38)18-25-21-34-28-15-9-8-14-27(25)28/h2-15,21,26,29,32-34H,16-20,22H2,1H3,(H,37,38)/t26?,29-/m0/s1
InChIKeyFCEBSSXJLKDIIF-BTMGADRYSA-N
XLogP4.52
TPSA97.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-N-benzyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 10736544
(3R)-3-[1-[[1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid
CID 174331721
3-[[benzyl(methyl)amino]methyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 71035632
N-[(1S)-1,2-diphenylethyl]-2-(1H-indol-3-yl)acetamide
CID 9442039
N-[(1S)-3-[2-[2-(1H-indol-3-yl)acetyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide
CID 41040985
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 11474608
(3R)-4-(1H-indol-3-yl)-3-[2-[1-(2-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]butanoic acid
CID 70202705
2-(1H-indol-3-yl)-N-methyl-N-(pyridin-4-ylmethyl)acetamide
CID 43429962
(2R)-2-[2-(1H-indol-3-yl)ethylamino]-N,N-dimethyl-2-phenylacetamide
CID 40938355
4-(1H-indol-3-yl)-3-[2-[1-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]butanoic acid
CID 70206126
4-[[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]-methylamino]methyl]-N-methylbenzamide
CID 8965686

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-3-[benzyl(methyl)amino]-3-oxo-1-phenylpropyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid?
The IUPAC name of 3-[2-[[(1S)-3-[benzyl(methyl)amino]-3-oxo-1-phenylpropyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid (CID 67716218) is 3-[2-[[(1S)-3-[benzyl(methyl)amino]-3-oxo-1-phenylpropyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 3-[2-[[(1S)-3-[benzyl(methyl)amino]-3-oxo-1-phenylpropyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for 3-[2-[[(1S)-3-[benzyl(methyl)amino]-3-oxo-1-phenylpropyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid is CN(Cc1ccccc1)C(=O)C[C@H](NCCNC(CC(=O)O)Cc1c[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of 3-[2-[[(1S)-3-[benzyl(methyl)amino]-3-oxo-1-phenylpropyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid?
The InChIKey is FCEBSSXJLKDIIF-BTMGADRYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-35(22-23-10-4-2-5-11-23)30(36)20-29(24-12-6-3-7-13-24)33-17-16-32-26(19-31(37)38)18-25-21-34-28-15-9-8-14-27(25)28/h2-15,21,26,29,32-34H,16-20,22H2,1H3,(H,37,38)/t26?,29-/m0/s1.
What are the key properties of 3-[2-[[(1S)-3-[benzyl(methyl)amino]-3-oxo-1-phenylpropyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid?
3-[2-[[(1S)-3-[benzyl(methyl)amino]-3-oxo-1-phenylpropyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid has a molecular weight of 512.65 g/mol, XLogP of 4.52, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-3-[benzyl(methyl)amino]-3-oxo-1-phenylpropyl]amino]ethylamino]-4-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 67716218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).