2-[(3S)-3-[[1-(3-methyl-1-phenyl-2-phosphonobutan-2-yl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid

C29H37N2O7P — CID 70058363

About 2-[(3S)-3-[[1-(3-methyl-1-phenyl-2-phosphonobutan-2-yl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid

2-[(3S)-3-[[1-(3-methyl-1-phenyl-2-phosphonobutan-2-yl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid (PubChem CID 70058363) has the molecular formula C29H37N2O7P and a molecular weight of 556.60 g/mol. Its IUPAC name is 2-[(3S)-3-[[1-(3-methyl-1-phenyl-2-phosphonobutan-2-yl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-3-[[1-(3-methyl-1-phenyl-2-phosphonobutan-2-yl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
• PubChem CID: 70058363
• Molecular Formula: C29H37N2O7P
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.23
• IUPAC Name: 2-[(3S)-3-[[1-(3-methyl-1-phenyl-2-phosphonobutan-2-yl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
• SMILES: CC(C)C(Cc1ccccc1)(C1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1)P(=O)(O)O
• InChI: InChI=1S/C29H37N2O7P/c1-20(2)29(39(36,37)38,18-21-10-4-3-5-11-21)28(16-8-9-17-28)27(35)30-23-15-14-22-12-6-7-13-24(22)31(26(23)34)19-25(32)33/h3-7,10-13,20,23H,8-9,14-19H2,1-2H3,(H,30,35)(H,32,33)(H2,36,37,38)/t23-,29?/m0/s1
• InChIKey: YHZOLZQIWLQKMT-QASNXKAYSA-N
• XLogP: 3.91
• TPSA: 144.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[1-(3-methyl-1-phenyl-2-phosphonobutan-2-yl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?

The IUPAC name of 2-[(3S)-3-[[1-(3-methyl-1-phenyl-2-phosphonobutan-2-yl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid (CID 70058363) is 2-[(3S)-3-[[1-(3-methyl-1-phenyl-2-phosphonobutan-2-yl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-3-[[1-(3-methyl-1-phenyl-2-phosphonobutan-2-yl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?

The canonical SMILES for 2-[(3S)-3-[[1-(3-methyl-1-phenyl-2-phosphonobutan-2-yl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid is CC(C)C(Cc1ccccc1)(C1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1)P(=O)(O)O.

What is the InChIKey of 2-[(3S)-3-[[1-(3-methyl-1-phenyl-2-phosphonobutan-2-yl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?

The InChIKey is YHZOLZQIWLQKMT-QASNXKAYSA-N. The full InChI is InChI=1S/C29H37N2O7P/c1-20(2)29(39(36,37)38,18-21-10-4-3-5-11-21)28(16-8-9-17-28)27(35)30-23-15-14-22-12-6-7-13-24(22)31(26(23)34)19-25(32)33/h3-7,10-13,20,23H,8-9,14-19H2,1-2H3,(H,30,35)(H,32,33)(H2,36,37,38)/t23-,29?/m0/s1.

What are the key properties of 2-[(3S)-3-[[1-(3-methyl-1-phenyl-2-phosphonobutan-2-yl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid?

2-[(3S)-3-[[1-(3-methyl-1-phenyl-2-phosphonobutan-2-yl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid has a molecular weight of 556.60 g/mol, XLogP of 3.91, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[[1-(3-methyl-1-phenyl-2-phosphonobutan-2-yl)cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid is sourced from PubChem (CID 70058363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).