(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[6-oxo-5-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-7-yl]propanamide

C35H33F2N3O3 — CID 10303706

About (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[6-oxo-5-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-7-yl]propanamide

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[6-oxo-5-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-7-yl]propanamide (PubChem CID 10303706) has the molecular formula C35H33F2N3O3 and a molecular weight of 581.66 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[6-oxo-5-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-7-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[6-oxo-5-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-7-yl]propanamide
• PubChem CID: 10303706
• Molecular Formula: C35H33F2N3O3
• Molecular Weight: 581.66 g/mol
• Exact Mass: 581.25
• IUPAC Name: (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[6-oxo-5-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-7-yl]propanamide
• SMILES: C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(CCCCc2ccccc2)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C35H33F2N3O3/c1-23(38-32(41)21-25-19-26(36)22-27(37)20-25)34(42)39-33-30-16-6-5-14-28(30)29-15-7-8-17-31(29)40(35(33)43)18-10-9-13-24-11-3-2-4-12-24/h2-8,11-12,14-17,19-20,22-23,33H,9-10,13,18,21H2,1H3,(H,38,41)(H,39,42)/t23-,33?/m0/s1
• InChIKey: QXAAEGGKJVOJCI-SBYCOZGSSA-N
• XLogP: 5.91
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.66
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[6-oxo-5-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-7-yl]propanamide?

The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[6-oxo-5-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-7-yl]propanamide (CID 10303706) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[6-oxo-5-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-7-yl]propanamide.

What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[6-oxo-5-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-7-yl]propanamide?

The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[6-oxo-5-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-7-yl]propanamide is C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(CCCCc2ccccc2)c2ccccc2-c2ccccc21.

What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[6-oxo-5-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-7-yl]propanamide?

The InChIKey is QXAAEGGKJVOJCI-SBYCOZGSSA-N. The full InChI is InChI=1S/C35H33F2N3O3/c1-23(38-32(41)21-25-19-26(36)22-27(37)20-25)34(42)39-33-30-16-6-5-14-28(30)29-15-7-8-17-31(29)40(35(33)43)18-10-9-13-24-11-3-2-4-12-24/h2-8,11-12,14-17,19-20,22-23,33H,9-10,13,18,21H2,1H3,(H,38,41)(H,39,42)/t23-,33?/m0/s1.

What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[6-oxo-5-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-7-yl]propanamide?

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[6-oxo-5-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-7-yl]propanamide has a molecular weight of 581.66 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[6-oxo-5-(4-phenylbutyl)-7H-benzo[d][1]benzazepin-7-yl]propanamide is sourced from PubChem (CID 10303706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).