N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[2-chloro-4-(3-fluoropropoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide

C27H33ClFN3O4 — CID 76902133

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[2-chloro-4-(3-fluoropropoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[2-chloro-4-(3-fluoropropoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide (PubChem CID 76902133) has the molecular formula C27H33ClFN3O4 and a molecular weight of 518.03 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[2-chloro-4-(3-fluoropropoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[2-chloro-4-(3-fluoropropoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide
• PubChem CID: 76902133
• Molecular Formula: C27H33ClFN3O4
• Molecular Weight: 518.03 g/mol
• Exact Mass: 517.21
• IUPAC Name: N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[2-chloro-4-(3-fluoropropoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide
• SMILES: CC(C)[C@H](NC(=O)C1(C)CCN(C(=O)c2ccc(OCCCF)cc2Cl)c2ccccc2C1)C(N)=O
• InChI: InChI=1S/C27H33ClFN3O4/c1-17(2)23(24(30)33)31-26(35)27(3)11-13-32(22-8-5-4-7-18(22)16-27)25(34)20-10-9-19(15-21(20)28)36-14-6-12-29/h4-5,7-10,15,17,23H,6,11-14,16H2,1-3H3,(H2,30,33)(H,31,35)/t23-,27?/m0/s1
• InChIKey: RFBVTHFOHYXSOA-DCCUJTHKSA-N
• XLogP: 4.30
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.03
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[2-chloro-4-(3-fluoropropoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide?

The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[2-chloro-4-(3-fluoropropoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide (CID 76902133) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[2-chloro-4-(3-fluoropropoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[2-chloro-4-(3-fluoropropoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[2-chloro-4-(3-fluoropropoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide is CC(C)[C@H](NC(=O)C1(C)CCN(C(=O)c2ccc(OCCCF)cc2Cl)c2ccccc2C1)C(N)=O.

What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[2-chloro-4-(3-fluoropropoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide?

The InChIKey is RFBVTHFOHYXSOA-DCCUJTHKSA-N. The full InChI is InChI=1S/C27H33ClFN3O4/c1-17(2)23(24(30)33)31-26(35)27(3)11-13-32(22-8-5-4-7-18(22)16-27)25(34)20-10-9-19(15-21(20)28)36-14-6-12-29/h4-5,7-10,15,17,23H,6,11-14,16H2,1-3H3,(H2,30,33)(H,31,35)/t23-,27?/m0/s1.

What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[2-chloro-4-(3-fluoropropoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide?

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[2-chloro-4-(3-fluoropropoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide has a molecular weight of 518.03 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[2-chloro-4-(3-fluoropropoxy)benzoyl]-4-methyl-3,5-dihydro-2H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 76902133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).