1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide

C31H35N3O3 — CID 140632387

IUPAC1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide
SMILESN[C@@H](Cc1ccccc1)C(=O)NC1(C(=O)NC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1
InChIInChI=1S/C31H35N3O3/c32-27(21-25-13-5-2-6-14-25)29(36)34-31(19-20-31)30(37)33-28(35)22-26-17-15-24(16-18-26)12-8-7-11-23-9-3-1-4-10-23/h1-6,9-10,13-18,27H,7-8,11-12,19-22,32H2,(H,34,36)(H,33,35,37)/t27-/m0/s1
InChIKeyOGTKWXCXFNELEJ-MHZLTWQESA-N
MW497.64 g/mol
LogP3.66
Rot. Bonds12

About 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide

1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide (PubChem CID 140632387) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide
PubChem CID140632387
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide
SMILESN[C@@H](Cc1ccccc1)C(=O)NC1(C(=O)NC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1
InChIInChI=1S/C31H35N3O3/c32-27(21-25-13-5-2-6-14-25)29(36)34-31(19-20-31)30(37)33-28(35)22-26-17-15-24(16-18-26)12-8-7-11-23-9-3-1-4-10-23/h1-6,9-10,13-18,27H,7-8,11-12,19-22,32H2,(H,34,36)(H,33,35,37)/t27-/m0/s1
InChIKeyOGTKWXCXFNELEJ-MHZLTWQESA-N
XLogP3.66
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopropane-1-carboxylate
CID 59745029
1-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide
CID 140632385
methyl 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopropane-1-carboxylate
CID 10587559
N-(1-acetylcyclohexyl)-2-amino-3-phenylpropanamide
CID 20668330
4-[[(2R)-2-amino-3-phenylpropanoyl]amino]oxane-4-carboxylic acid
CID 115292457
(2S)-2-amino-N-[(2S)-2-amino-3-phenylpropanoyl]-3-phenylpropanamide
CID 21116073
2-amino-N-[1-(hydroxymethyl)cyclohexyl]-3-phenylpropanamide
CID 62553374
1-[(2-amino-4-phenylbutanoyl)amino]cyclobutane-1-carboxylic acid
CID 114929079
(2R)-2-amino-N-(1-ethylcyclobutyl)-3-phenylpropanamide
CID 104866236
1-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]cyclopentane-1-carboxylic acid
CID 76894205
1-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 10282106
(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide (CID 140632387) is 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide is N[C@@H](Cc1ccccc1)C(=O)NC1(C(=O)NC(=O)Cc2ccc(CCCCc3ccccc3)cc2)CC1.
What is the InChIKey of 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide?
The InChIKey is OGTKWXCXFNELEJ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H35N3O3/c32-27(21-25-13-5-2-6-14-25)29(36)34-31(19-20-31)30(37)33-28(35)22-26-17-15-24(16-18-26)12-8-7-11-23-9-3-1-4-10-23/h1-6,9-10,13-18,27H,7-8,11-12,19-22,32H2,(H,34,36)(H,33,35,37)/t27-/m0/s1.
What are the key properties of 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide?
1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 3.66, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[2-[4-(4-phenylbutyl)phenyl]acetyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 140632387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).