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

C29H38N2O4 — CID 67791376

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

(2S)-2-cyclohexyl-4-[[(3R)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid (PubChem CID 67791376) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-4-[[(3R)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-cyclohexyl-4-[[(3R)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid
• PubChem CID: 67791376
• Molecular Formula: C29H38N2O4
• Molecular Weight: 478.63 g/mol
• Exact Mass: 478.28
• IUPAC Name: (2S)-2-cyclohexyl-4-[[(3R)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid
• SMILES: CC(C)c1ccc(CN2C(=O)[C@H](NCC[C@H](C(=O)O)C3CCCCC3)COc3ccccc32)cc1
• InChI: InChI=1S/C29H38N2O4/c1-20(2)22-14-12-21(13-15-22)18-31-26-10-6-7-11-27(26)35-19-25(28(31)32)30-17-16-24(29(33)34)23-8-4-3-5-9-23/h6-7,10-15,20,23-25,30H,3-5,8-9,16-19H2,1-2H3,(H,33,34)/t24-,25+/m0/s1
• InChIKey: QAZYYOYJIKXQIV-LOSJGSFVSA-N
• XLogP: 5.36
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.63
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-4-[[(3R)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid?

The IUPAC name of (2S)-2-cyclohexyl-4-[[(3R)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid (CID 67791376) is (2S)-2-cyclohexyl-4-[[(3R)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-cyclohexyl-4-[[(3R)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid?

The canonical SMILES for (2S)-2-cyclohexyl-4-[[(3R)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid is CC(C)c1ccc(CN2C(=O)[C@H](NCC[C@H](C(=O)O)C3CCCCC3)COc3ccccc32)cc1.

What is the InChIKey of (2S)-2-cyclohexyl-4-[[(3R)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid?

The InChIKey is QAZYYOYJIKXQIV-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-20(2)22-14-12-21(13-15-22)18-31-26-10-6-7-11-27(26)35-19-25(28(31)32)30-17-16-24(29(33)34)23-8-4-3-5-9-23/h6-7,10-15,20,23-25,30H,3-5,8-9,16-19H2,1-2H3,(H,33,34)/t24-,25+/m0/s1.

What are the key properties of (2S)-2-cyclohexyl-4-[[(3R)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid?

(2S)-2-cyclohexyl-4-[[(3R)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid has a molecular weight of 478.63 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cyclohexyl-4-[[(3R)-4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoic acid is sourced from PubChem (CID 67791376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).