(2S)-2-[acetyl-[(3S)-2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid

C32H42N2O4 — CID 22878769

IUPAC(2S)-2-[acetyl-[(3S)-2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid
SMILESCC(=O)N([C@@H](CCC1CCCCC1)C(=O)O)[C@H]1CCc2ccccc2N(Cc2ccc(C(C)C)cc2)C1=O
InChIInChI=1S/C32H42N2O4/c1-22(2)26-16-13-25(14-17-26)21-33-28-12-8-7-11-27(28)18-20-29(31(33)36)34(23(3)35)30(32(37)38)19-15-24-9-5-4-6-10-24/h7-8,11-14,16-17,22,24,29-30H,4-6,9-10,15,18-21H2,1-3H3,(H,37,38)/t29-,30-/m0/s1
InChIKeyTZLAQLHHWRTBQS-KYJUHHDHSA-N
MW518.70 g/mol
LogP6.32
Rot. Bonds9

About (2S)-2-[acetyl-[(3S)-2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid

(2S)-2-[acetyl-[(3S)-2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid (PubChem CID 22878769) has the molecular formula C32H42N2O4 and a molecular weight of 518.70 g/mol. Its IUPAC name is (2S)-2-[acetyl-[(3S)-2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl-[(3S)-2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid
PubChem CID22878769
Molecular FormulaC32H42N2O4
Molecular Weight518.70 g/mol
Exact Mass518.31
IUPAC Name(2S)-2-[acetyl-[(3S)-2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid
SMILESCC(=O)N([C@@H](CCC1CCCCC1)C(=O)O)[C@H]1CCc2ccccc2N(Cc2ccc(C(C)C)cc2)C1=O
InChIInChI=1S/C32H42N2O4/c1-22(2)26-16-13-25(14-17-26)21-33-28-12-8-7-11-27(28)18-20-29(31(33)36)34(23(3)35)30(32(37)38)19-15-24-9-5-4-6-10-24/h7-8,11-14,16-17,22,24,29-30H,4-6,9-10,15,18-21H2,1-3H3,(H,37,38)/t29-,30-/m0/s1
InChIKeyTZLAQLHHWRTBQS-KYJUHHDHSA-N
XLogP6.32
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[acetyl-[(3S)-2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoate
CID 21478493
3-amino-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 21478504
(2R)-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanoic acid
CID 67716839
(2R)-3-cyclohexyl-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid
CID 22870483
(2R)-3-cyclohexyl-2-[[4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid
CID 67791120
1-[(4-propan-2-ylphenyl)methyl]-3H-indol-2-one
CID 82091764
(2S)-2-cyclohexyl-4-[[(3R)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid
CID 67791376
(2S)-3-cyclohexyl-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanamide
CID 22870508
2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid
CID 21478457
(2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-cyclohexylbutanoic acid
CID 22870546
(2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide
CID 67716816
N-(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1-[(2-hydroxy-3-methylbutanoyl)amino]cyclopentane-1-carboxamide
CID 20739719

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl-[(3S)-2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid?
The IUPAC name of (2S)-2-[acetyl-[(3S)-2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid (CID 22878769) is (2S)-2-[acetyl-[(3S)-2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid.
What is the SMILES notation for (2S)-2-[acetyl-[(3S)-2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid?
The canonical SMILES for (2S)-2-[acetyl-[(3S)-2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid is CC(=O)N([C@@H](CCC1CCCCC1)C(=O)O)[C@H]1CCc2ccccc2N(Cc2ccc(C(C)C)cc2)C1=O.
What is the InChIKey of (2S)-2-[acetyl-[(3S)-2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid?
The InChIKey is TZLAQLHHWRTBQS-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H42N2O4/c1-22(2)26-16-13-25(14-17-26)21-33-28-12-8-7-11-27(28)18-20-29(31(33)36)34(23(3)35)30(32(37)38)19-15-24-9-5-4-6-10-24/h7-8,11-14,16-17,22,24,29-30H,4-6,9-10,15,18-21H2,1-3H3,(H,37,38)/t29-,30-/m0/s1.
What are the key properties of (2S)-2-[acetyl-[(3S)-2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid?
(2S)-2-[acetyl-[(3S)-2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid has a molecular weight of 518.70 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl-[(3S)-2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid is sourced from PubChem (CID 22878769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).