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

C27H30N4O2 — CID 67716816

IUPAC(2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide
SMILESNC(=O)[C@H](CCc1ccccc1)NC1CCc2ccccc2N(Cc2ccc(N)cc2)C1=O
InChIInChI=1S/C27H30N4O2/c28-22-14-10-20(11-15-22)18-31-25-9-5-4-8-21(25)13-17-24(27(31)33)30-23(26(29)32)16-12-19-6-2-1-3-7-19/h1-11,14-15,23-24,30H,12-13,16-18,28H2,(H2,29,32)/t23-,24?/m0/s1
InChIKeyOAQOZPSHDBEILT-UXMRNZNESA-N
MW442.56 g/mol
LogP3.19
Rot. Bonds8

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

(2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide (PubChem CID 67716816) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide
PubChem CID67716816
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name(2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide
SMILESNC(=O)[C@H](CCc1ccccc1)NC1CCc2ccccc2N(Cc2ccc(N)cc2)C1=O
InChIInChI=1S/C27H30N4O2/c28-22-14-10-20(11-15-22)18-31-25-9-5-4-8-21(25)13-17-24(27(31)33)30-23(26(29)32)16-12-19-6-2-1-3-7-19/h1-11,14-15,23-24,30H,12-13,16-18,28H2,(H2,29,32)/t23-,24?/m0/s1
InChIKeyOAQOZPSHDBEILT-UXMRNZNESA-N
XLogP3.19
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanamide
CID 67716960
2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid
CID 21478457
(2S)-N-hydroxy-2-[[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide
CID 22878802
(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
CID 13243516
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-[[5-[(4-aminophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid
CID 67713999
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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide?
The IUPAC name of (2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide (CID 67716816) is (2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide?
The canonical SMILES for (2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide is NC(=O)[C@H](CCc1ccccc1)NC1CCc2ccccc2N(Cc2ccc(N)cc2)C1=O.
What is the InChIKey of (2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide?
The InChIKey is OAQOZPSHDBEILT-UXMRNZNESA-N. The full InChI is InChI=1S/C27H30N4O2/c28-22-14-10-20(11-15-22)18-31-25-9-5-4-8-21(25)13-17-24(27(31)33)30-23(26(29)32)16-12-19-6-2-1-3-7-19/h1-11,14-15,23-24,30H,12-13,16-18,28H2,(H2,29,32)/t23-,24?/m0/s1.
What are the key properties of (2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide?
(2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide has a molecular weight of 442.56 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide is sourced from PubChem (CID 67716816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).