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

C35H35BrN4O5 — CID 90082377

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

N-[(3S,4S)-5-(4-acetylbenzoyl)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 90082377) has the molecular formula C35H35BrN4O5 and a molecular weight of 671.59 g/mol. Its IUPAC name is N-[(3S,4S)-5-(4-acetylbenzoyl)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-5-(4-acetylbenzoyl)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 90082377
• Molecular Formula: C35H35BrN4O5
• Molecular Weight: 671.59 g/mol
• Exact Mass: 670.18
• IUPAC Name: N-[(3S,4S)-5-(4-acetylbenzoyl)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2N(C(=O)c2ccc(C(C)=O)cc2)[C@H]1C
• InChI: InChI=1S/C35H35BrN4O5/c1-20(37-4)33(42)38-32-21(2)40(34(43)24-12-10-23(11-13-24)22(3)41)30-9-7-6-8-29(30)39(35(32)44)19-28-27-16-15-26(36)18-25(27)14-17-31(28)45-5/h6-18,20-21,32,37H,19H2,1-5H3,(H,38,42)/t20?,21-,32-/m0/s1
• InChIKey: JYOVYYKXMHCZSC-XDXXUPTBSA-N
• XLogP: 5.49
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.59
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3S,4S)-5-(4-acetylbenzoyl)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 90082377) is N-[(3S,4S)-5-(4-acetylbenzoyl)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

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

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

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

The InChIKey is JYOVYYKXMHCZSC-XDXXUPTBSA-N. The full InChI is InChI=1S/C35H35BrN4O5/c1-20(37-4)33(42)38-32-21(2)40(34(43)24-12-10-23(11-13-24)22(3)41)30-9-7-6-8-29(30)39(35(32)44)19-28-27-16-15-26(36)18-25(27)14-17-31(28)45-5/h6-18,20-21,32,37H,19H2,1-5H3,(H,38,42)/t20?,21-,32-/m0/s1.

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

N-[(3S,4S)-5-(4-acetylbenzoyl)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 671.59 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-5-(4-acetylbenzoyl)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90082377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).