(2S)-2-[[(3S)-5-[[4-(dimethylamino)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid

C28H31N3O4 — CID 22870553

IUPAC(2S)-2-[[(3S)-5-[[4-(dimethylamino)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid
SMILESCN(C)c1ccc(CN2C(=O)[C@@H](N[C@@H](CCc3ccccc3)C(=O)O)COc3ccccc32)cc1
InChIInChI=1S/C28H31N3O4/c1-30(2)22-15-12-21(13-16-22)18-31-25-10-6-7-11-26(25)35-19-24(27(31)32)29-23(28(33)34)17-14-20-8-4-3-5-9-20/h3-13,15-16,23-24,29H,14,17-19H2,1-2H3,(H,33,34)/t23-,24-/m0/s1
InChIKeyIFRIDVSBVKNNPW-ZEQRLZLVSA-N
MW473.57 g/mol
LogP3.72
Rot. Bonds9

About (2S)-2-[[(3S)-5-[[4-(dimethylamino)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid

(2S)-2-[[(3S)-5-[[4-(dimethylamino)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid (PubChem CID 22870553) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is (2S)-2-[[(3S)-5-[[4-(dimethylamino)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-5-[[4-(dimethylamino)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid
PubChem CID22870553
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name(2S)-2-[[(3S)-5-[[4-(dimethylamino)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid
SMILESCN(C)c1ccc(CN2C(=O)[C@@H](N[C@@H](CCc3ccccc3)C(=O)O)COc3ccccc32)cc1
InChIInChI=1S/C28H31N3O4/c1-30(2)22-15-12-21(13-16-22)18-31-25-10-6-7-11-26(25)35-19-24(27(31)32)29-23(28(33)34)17-14-20-8-4-3-5-9-20/h3-13,15-16,23-24,29H,14,17-19H2,1-2H3,(H,33,34)/t23-,24-/m0/s1
InChIKeyIFRIDVSBVKNNPW-ZEQRLZLVSA-N
XLogP3.72
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid
CID 22870560
(2S)-2-[[5-[(4-aminophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid
CID 67713999
ethyl (2S)-2-[[5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate
CID 67713885
(2R)-2-[[4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanoic acid
CID 67713877
(2S)-2-[[5-[(4-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanoic acid
CID 67714195
(2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid
CID 22870499
(2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-cyclohexylbutanoic acid
CID 22870546
2-[(3S)-3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;hydrochloride
CID 70046819
2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid
CID 21478457
(2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanamide
CID 22870510
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-5-[[4-(dimethylamino)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[(3S)-5-[[4-(dimethylamino)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid (CID 22870553) is (2S)-2-[[(3S)-5-[[4-(dimethylamino)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-5-[[4-(dimethylamino)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-5-[[4-(dimethylamino)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid is CN(C)c1ccc(CN2C(=O)[C@@H](N[C@@H](CCc3ccccc3)C(=O)O)COc3ccccc32)cc1.
What is the InChIKey of (2S)-2-[[(3S)-5-[[4-(dimethylamino)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid?
The InChIKey is IFRIDVSBVKNNPW-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-30(2)22-15-12-21(13-16-22)18-31-25-10-6-7-11-26(25)35-19-24(27(31)32)29-23(28(33)34)17-14-20-8-4-3-5-9-20/h3-13,15-16,23-24,29H,14,17-19H2,1-2H3,(H,33,34)/t23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-5-[[4-(dimethylamino)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid?
(2S)-2-[[(3S)-5-[[4-(dimethylamino)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid has a molecular weight of 473.57 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-5-[[4-(dimethylamino)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 22870553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).