(2S)-2-amino-N-[(4S)-2-(2-anilino-2-oxoethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

C29H32N4O4 — CID 11635818

IUPAC(2S)-2-amino-N-[(4S)-2-(2-anilino-2-oxoethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)Nc2ccccc2)C1=O
InChIInChI=1S/C29H32N4O4/c1-18-12-23(34)13-19(2)24(18)15-25(30)28(36)32-26-14-20-8-6-7-9-21(20)16-33(29(26)37)17-27(35)31-22-10-4-3-5-11-22/h3-13,25-26,34H,14-17,30H2,1-2H3,(H,31,35)(H,32,36)/t25-,26-/m0/s1
InChIKeyJYNUREYKNAJNLW-UIOOFZCWSA-N
MW500.60 g/mol
LogP2.59
Rot. Bonds7

About (2S)-2-amino-N-[(4S)-2-(2-anilino-2-oxoethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

(2S)-2-amino-N-[(4S)-2-(2-anilino-2-oxoethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (PubChem CID 11635818) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4S)-2-(2-anilino-2-oxoethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4S)-2-(2-anilino-2-oxoethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
PubChem CID11635818
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name(2S)-2-amino-N-[(4S)-2-(2-anilino-2-oxoethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)Nc2ccccc2)C1=O
InChIInChI=1S/C29H32N4O4/c1-18-12-23(34)13-19(2)24(18)15-25(30)28(36)32-26-14-20-8-6-7-9-21(20)16-33(29(26)37)17-27(35)31-22-10-4-3-5-11-22/h3-13,25-26,34H,14-17,30H2,1-2H3,(H,31,35)(H,32,36)/t25-,26-/m0/s1
InChIKeyJYNUREYKNAJNLW-UIOOFZCWSA-N
XLogP2.59
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[(4S)-2-(2-anilino-2-oxoethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4S)-2-(2-anilino-2-oxoethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(4S)-2-(2-anilino-2-oxoethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (CID 11635818) is (2S)-2-amino-N-[(4S)-2-(2-anilino-2-oxoethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4S)-2-(2-anilino-2-oxoethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(4S)-2-(2-anilino-2-oxoethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)Nc2ccccc2)C1=O.
What is the InChIKey of (2S)-2-amino-N-[(4S)-2-(2-anilino-2-oxoethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The InChIKey is JYNUREYKNAJNLW-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-18-12-23(34)13-19(2)24(18)15-25(30)28(36)32-26-14-20-8-6-7-9-21(20)16-33(29(26)37)17-27(35)31-22-10-4-3-5-11-22/h3-13,25-26,34H,14-17,30H2,1-2H3,(H,31,35)(H,32,36)/t25-,26-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4S)-2-(2-anilino-2-oxoethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
(2S)-2-amino-N-[(4S)-2-(2-anilino-2-oxoethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide has a molecular weight of 500.60 g/mol, XLogP of 2.59, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4S)-2-(2-anilino-2-oxoethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 11635818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).