2-[(3S)-3-[(4-cycloheptyl-1-ethoxy-1-oxobutan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid

C24H34N2O6 — CID 54355071

About 2-[(3S)-3-[(4-cycloheptyl-1-ethoxy-1-oxobutan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid

2-[(3S)-3-[(4-cycloheptyl-1-ethoxy-1-oxobutan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid (PubChem CID 54355071) has the molecular formula C24H34N2O6 and a molecular weight of 446.54 g/mol. Its IUPAC name is 2-[(3S)-3-[(4-cycloheptyl-1-ethoxy-1-oxobutan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-3-[(4-cycloheptyl-1-ethoxy-1-oxobutan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
• PubChem CID: 54355071
• Molecular Formula: C24H34N2O6
• Molecular Weight: 446.54 g/mol
• Exact Mass: 446.24
• IUPAC Name: 2-[(3S)-3-[(4-cycloheptyl-1-ethoxy-1-oxobutan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
• SMILES: CCOC(=O)C(CCC1CCCCCC1)N[C@H]1COc2ccccc2N(CC(=O)O)C1=O
• InChI: InChI=1S/C24H34N2O6/c1-2-31-24(30)18(14-13-17-9-5-3-4-6-10-17)25-19-16-32-21-12-8-7-11-20(21)26(23(19)29)15-22(27)28/h7-8,11-12,17-19,25H,2-6,9-10,13-16H2,1H3,(H,27,28)/t18?,19-/m0/s1
• InChIKey: UINWOUODEVNLDU-GGYWPGCISA-N
• XLogP: 3.14
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.54
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(4-cycloheptyl-1-ethoxy-1-oxobutan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?

The IUPAC name of 2-[(3S)-3-[(4-cycloheptyl-1-ethoxy-1-oxobutan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid (CID 54355071) is 2-[(3S)-3-[(4-cycloheptyl-1-ethoxy-1-oxobutan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-3-[(4-cycloheptyl-1-ethoxy-1-oxobutan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?

The canonical SMILES for 2-[(3S)-3-[(4-cycloheptyl-1-ethoxy-1-oxobutan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid is CCOC(=O)C(CCC1CCCCCC1)N[C@H]1COc2ccccc2N(CC(=O)O)C1=O.

What is the InChIKey of 2-[(3S)-3-[(4-cycloheptyl-1-ethoxy-1-oxobutan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?

The InChIKey is UINWOUODEVNLDU-GGYWPGCISA-N. The full InChI is InChI=1S/C24H34N2O6/c1-2-31-24(30)18(14-13-17-9-5-3-4-6-10-17)25-19-16-32-21-12-8-7-11-20(21)26(23(19)29)15-22(27)28/h7-8,11-12,17-19,25H,2-6,9-10,13-16H2,1H3,(H,27,28)/t18?,19-/m0/s1.

What are the key properties of 2-[(3S)-3-[(4-cycloheptyl-1-ethoxy-1-oxobutan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?

2-[(3S)-3-[(4-cycloheptyl-1-ethoxy-1-oxobutan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid has a molecular weight of 446.54 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[(4-cycloheptyl-1-ethoxy-1-oxobutan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid is sourced from PubChem (CID 54355071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).