(2S)-2-[[4-[(4-tert-butylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid

C31H42N2O3 — CID 67790546

IUPAC(2S)-2-[[4-[(4-tert-butylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid
SMILESCC(C)(C)c1ccc(CC2Cc3ccccc3NC(=O)C2N[C@@H](CCC2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C31H42N2O3/c1-31(2,3)25-16-13-22(14-17-25)19-24-20-23-11-7-8-12-26(23)33-29(34)28(24)32-27(30(35)36)18-15-21-9-5-4-6-10-21/h7-8,11-14,16-17,21,24,27-28,32H,4-6,9-10,15,18-20H2,1-3H3,(H,33,34)(H,35,36)/t24?,27-,28?/m0/s1
InChIKeyNUNZBGTWTRRVAW-NYHDQHHUSA-N
MW490.69 g/mol
LogP6.11
Rot. Bonds8

About (2S)-2-[[4-[(4-tert-butylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid

(2S)-2-[[4-[(4-tert-butylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid (PubChem CID 67790546) has the molecular formula C31H42N2O3 and a molecular weight of 490.69 g/mol. Its IUPAC name is (2S)-2-[[4-[(4-tert-butylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(4-tert-butylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid
PubChem CID67790546
Molecular FormulaC31H42N2O3
Molecular Weight490.69 g/mol
Exact Mass490.32
IUPAC Name(2S)-2-[[4-[(4-tert-butylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid
SMILESCC(C)(C)c1ccc(CC2Cc3ccccc3NC(=O)C2N[C@@H](CCC2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C31H42N2O3/c1-31(2,3)25-16-13-22(14-17-25)19-24-20-23-11-7-8-12-26(23)33-29(34)28(24)32-27(30(35)36)18-15-21-9-5-4-6-10-21/h7-8,11-14,16-17,21,24,27-28,32H,4-6,9-10,15,18-20H2,1-3H3,(H,33,34)(H,35,36)/t24?,27-,28?/m0/s1
InChIKeyNUNZBGTWTRRVAW-NYHDQHHUSA-N
XLogP6.11
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[4-[(4-tert-butylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid with MolForge

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Related Compounds

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CID 5362124
Benazepril Hydrochloride
CID 5362123
Benazeprilat
CID 5463984
Daglutril
CID 3038505
Libenzapril
CID 71320
KC-12615
CID 6918344
2-[[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid
CID 10475845
Slv-334
CID 11215055
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 40466887
(R)-2-[(S)-1-(3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-phenyl-propylamino]-propionic acid
CID 10478364
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 13243516
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 13491287

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(4-tert-butylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[(4-tert-butylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid (CID 67790546) is (2S)-2-[[4-[(4-tert-butylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(4-tert-butylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[(4-tert-butylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid is CC(C)(C)c1ccc(CC2Cc3ccccc3NC(=O)C2N[C@@H](CCC2CCCCC2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[(4-tert-butylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid?
The InChIKey is NUNZBGTWTRRVAW-NYHDQHHUSA-N. The full InChI is InChI=1S/C31H42N2O3/c1-31(2,3)25-16-13-22(14-17-25)19-24-20-23-11-7-8-12-26(23)33-29(34)28(24)32-27(30(35)36)18-15-21-9-5-4-6-10-21/h7-8,11-14,16-17,21,24,27-28,32H,4-6,9-10,15,18-20H2,1-3H3,(H,33,34)(H,35,36)/t24?,27-,28?/m0/s1.
What are the key properties of (2S)-2-[[4-[(4-tert-butylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid?
(2S)-2-[[4-[(4-tert-butylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid has a molecular weight of 490.69 g/mol, XLogP of 6.11, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(4-tert-butylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid is sourced from PubChem (CID 67790546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).