(2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanamide

C28H31N3O3 — CID 22870510

IUPAC(2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanamide
SMILESCC(C)c1ccc(CN2C(=O)[C@@H](N[C@@H](Cc3ccccc3)C(N)=O)COc3ccccc32)cc1
InChIInChI=1S/C28H31N3O3/c1-19(2)22-14-12-21(13-15-22)17-31-25-10-6-7-11-26(25)34-18-24(28(31)33)30-23(27(29)32)16-20-8-4-3-5-9-20/h3-15,19,23-24,30H,16-18H2,1-2H3,(H2,29,32)/t23-,24-/m0/s1
InChIKeyPZHRAVQIQCSYKW-ZEQRLZLVSA-N
MW457.57 g/mol
LogP3.79
Rot. Bonds8

About (2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanamide

(2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanamide (PubChem CID 22870510) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanamide
PubChem CID22870510
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name(2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanamide
SMILESCC(C)c1ccc(CN2C(=O)[C@@H](N[C@@H](Cc3ccccc3)C(N)=O)COc3ccccc32)cc1
InChIInChI=1S/C28H31N3O3/c1-19(2)22-14-12-21(13-15-22)17-31-25-10-6-7-11-26(25)34-18-24(28(31)33)30-23(27(29)32)16-20-8-4-3-5-9-20/h3-15,19,23-24,30H,16-18H2,1-2H3,(H2,29,32)/t23-,24-/m0/s1
InChIKeyPZHRAVQIQCSYKW-ZEQRLZLVSA-N
XLogP3.79
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

(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-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid
CID 22870499
(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
(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
(2S)-2-[[5-[(4-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanoic acid
CID 67714195
(2S)-2-[[5-[(4-aminophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid
CID 67713999
(2R)-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanoic acid
CID 67716839
ethyl (2S)-2-[[5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate
CID 67713885
(2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanamide
CID 67716960
(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-[[(3S)-5-[[4-(dimethylamino)phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoic acid
CID 22870553

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanamide (CID 22870510) is (2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanamide is CC(C)c1ccc(CN2C(=O)[C@@H](N[C@@H](Cc3ccccc3)C(N)=O)COc3ccccc32)cc1.
What is the InChIKey of (2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanamide?
The InChIKey is PZHRAVQIQCSYKW-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-19(2)22-14-12-21(13-15-22)17-31-25-10-6-7-11-26(25)34-18-24(28(31)33)30-23(27(29)32)16-20-8-4-3-5-9-20/h3-15,19,23-24,30H,16-18H2,1-2H3,(H2,29,32)/t23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanamide?
(2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanamide has a molecular weight of 457.57 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-3-phenylpropanamide is sourced from PubChem (CID 22870510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).