2-[3-[[1-ethoxy-1-oxo-3-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfanyl]propan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid

C32H41N3O7S — CID 19840207

About 2-[3-[[1-ethoxy-1-oxo-3-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfanyl]propan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid

2-[3-[[1-ethoxy-1-oxo-3-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfanyl]propan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid (PubChem CID 19840207) has the molecular formula C32H41N3O7S and a molecular weight of 611.76 g/mol. Its IUPAC name is 2-[3-[[1-ethoxy-1-oxo-3-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfanyl]propan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[1-ethoxy-1-oxo-3-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfanyl]propan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
• PubChem CID: 19840207
• Molecular Formula: C32H41N3O7S
• Molecular Weight: 611.76 g/mol
• Exact Mass: 611.27
• IUPAC Name: 2-[3-[[1-ethoxy-1-oxo-3-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfanyl]propan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
• SMILES: CCOC(=O)C(CSCCC1CCN(C(=O)OCc2ccccc2)CC1)NC1CCc2ccccc2N(CC(=O)O)C1=O
• InChI: InChI=1S/C32H41N3O7S/c1-2-41-31(39)27(33-26-13-12-25-10-6-7-11-28(25)35(30(26)38)20-29(36)37)22-43-19-16-23-14-17-34(18-15-23)32(40)42-21-24-8-4-3-5-9-24/h3-11,23,26-27,33H,2,12-22H2,1H3,(H,36,37)
• InChIKey: UMZRVAPCJXTHMO-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.76
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-ethoxy-1-oxo-3-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfanyl]propan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?

The IUPAC name of 2-[3-[[1-ethoxy-1-oxo-3-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfanyl]propan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid (CID 19840207) is 2-[3-[[1-ethoxy-1-oxo-3-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfanyl]propan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[[1-ethoxy-1-oxo-3-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfanyl]propan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?

The canonical SMILES for 2-[3-[[1-ethoxy-1-oxo-3-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfanyl]propan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid is CCOC(=O)C(CSCCC1CCN(C(=O)OCc2ccccc2)CC1)NC1CCc2ccccc2N(CC(=O)O)C1=O.

What is the InChIKey of 2-[3-[[1-ethoxy-1-oxo-3-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfanyl]propan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?

The InChIKey is UMZRVAPCJXTHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O7S/c1-2-41-31(39)27(33-26-13-12-25-10-6-7-11-28(25)35(30(26)38)20-29(36)37)22-43-19-16-23-14-17-34(18-15-23)32(40)42-21-24-8-4-3-5-9-24/h3-11,23,26-27,33H,2,12-22H2,1H3,(H,36,37).

What are the key properties of 2-[3-[[1-ethoxy-1-oxo-3-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfanyl]propan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?

2-[3-[[1-ethoxy-1-oxo-3-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfanyl]propan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid has a molecular weight of 611.76 g/mol, XLogP of 4.11, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1-ethoxy-1-oxo-3-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfanyl]propan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid is sourced from PubChem (CID 19840207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).