2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C34H32BrF3N4O6 — CID 140741137

About 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 140741137) has the molecular formula C34H32BrF3N4O6 and a molecular weight of 729.55 g/mol. Its IUPAC name is 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 140741137
• Molecular Formula: C34H32BrF3N4O6
• Molecular Weight: 729.55 g/mol
• Exact Mass: 728.15
• IUPAC Name: 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)(C(N)=O)[C@@H]1CN(C(=O)c2ccc(C(O)(O)C(F)(F)F)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
• InChI: InChI=1S/C34H32BrF3N4O6/c1-32(40-2,31(39)45)25-18-42(29(43)19-8-11-21(12-9-19)33(46,47)34(36,37)38)27-7-5-4-6-26(27)41(30(25)44)17-24-23-14-13-22(35)16-20(23)10-15-28(24)48-3/h4-16,25,40,46-47H,17-18H2,1-3H3,(H2,39,45)/t25-,32?/m1/s1
• InChIKey: ZTZXMQJJMKERRQ-LYYPKXFYSA-N
• XLogP: 4.58
• TPSA: 145.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.55
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The IUPAC name of 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 140741137) is 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CNC(C)(C(N)=O)[C@@H]1CN(C(=O)c2ccc(C(O)(O)C(F)(F)F)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.

What is the InChIKey of 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is ZTZXMQJJMKERRQ-LYYPKXFYSA-N. The full InChI is InChI=1S/C34H32BrF3N4O6/c1-32(40-2,31(39)45)25-18-42(29(43)19-8-11-21(12-9-19)33(46,47)34(36,37)38)27-7-5-4-6-26(27)41(30(25)44)17-24-23-14-13-22(35)16-20(23)10-15-28(24)48-3/h4-16,25,40,46-47H,17-18H2,1-3H3,(H2,39,45)/t25-,32?/m1/s1.

What are the key properties of 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 729.55 g/mol, XLogP of 4.58, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 140741137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).