(2S)-N-hydroxy-2-[[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide

C28H31N3O4 — CID 22878802

IUPAC(2S)-N-hydroxy-2-[[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide
SMILESCOc1ccc(CN2C(=O)[C@@H](N[C@@H](CCc3ccccc3)C(=O)NO)CCc3ccccc32)cc1
InChIInChI=1S/C28H31N3O4/c1-35-23-15-11-21(12-16-23)19-31-26-10-6-5-9-22(26)14-18-25(28(31)33)29-24(27(32)30-34)17-13-20-7-3-2-4-8-20/h2-12,15-16,24-25,29,34H,13-14,17-19H2,1H3,(H,30,32)/t24-,25-/m0/s1
InChIKeyBXTZPLQUUGYULW-DQEYMECFSA-N
MW473.57 g/mol
LogP3.64
Rot. Bonds9

About (2S)-N-hydroxy-2-[[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide

(2S)-N-hydroxy-2-[[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide (PubChem CID 22878802) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is (2S)-N-hydroxy-2-[[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-hydroxy-2-[[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide
PubChem CID22878802
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name(2S)-N-hydroxy-2-[[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide
SMILESCOc1ccc(CN2C(=O)[C@@H](N[C@@H](CCc3ccccc3)C(=O)NO)CCc3ccccc32)cc1
InChIInChI=1S/C28H31N3O4/c1-35-23-15-11-21(12-16-23)19-31-26-10-6-5-9-22(26)14-18-25(28(31)33)29-24(27(32)30-34)17-13-20-7-3-2-4-8-20/h2-12,15-16,24-25,29,34H,13-14,17-19H2,1H3,(H,30,32)/t24-,25-/m0/s1
InChIKeyBXTZPLQUUGYULW-DQEYMECFSA-N
XLogP3.64
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-N-hydroxy-2-[[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid
CID 21478457
(2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide
CID 67716816
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 66746620
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 13243516
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid chloride
CID 71296885
2-[(3R)-3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;hydrochloride
CID 56924237
(2R)-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanoic acid
CID 67716839
(2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanamide
CID 67716960
2-[(3S)-3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;methanesulfonic acid
CID 175073812
2-[(3S)-3-[[1-ethoxy-4-(4-fluorophenyl)-1-oxobutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 70876163
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-5-phenylpentan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 58153627
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid;hydrochloride
CID 13338738

Frequently Asked Questions

What is the IUPAC name of (2S)-N-hydroxy-2-[[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide?
The IUPAC name of (2S)-N-hydroxy-2-[[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide (CID 22878802) is (2S)-N-hydroxy-2-[[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide.
What is the SMILES notation for (2S)-N-hydroxy-2-[[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide?
The canonical SMILES for (2S)-N-hydroxy-2-[[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide is COc1ccc(CN2C(=O)[C@@H](N[C@@H](CCc3ccccc3)C(=O)NO)CCc3ccccc32)cc1.
What is the InChIKey of (2S)-N-hydroxy-2-[[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide?
The InChIKey is BXTZPLQUUGYULW-DQEYMECFSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-35-23-15-11-21(12-16-23)19-31-26-10-6-5-9-22(26)14-18-25(28(31)33)29-24(27(32)30-34)17-13-20-7-3-2-4-8-20/h2-12,15-16,24-25,29,34H,13-14,17-19H2,1H3,(H,30,32)/t24-,25-/m0/s1.
What are the key properties of (2S)-N-hydroxy-2-[[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide?
(2S)-N-hydroxy-2-[[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide has a molecular weight of 473.57 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-hydroxy-2-[[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide is sourced from PubChem (CID 22878802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).