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

C28H31BrN4O6S — CID 140741150

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

2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 140741150) has the molecular formula C28H31BrN4O6S and a molecular weight of 631.55 g/mol. Its IUPAC name is 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-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]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 140741150
• Molecular Formula: C28H31BrN4O6S
• Molecular Weight: 631.55 g/mol
• Exact Mass: 630.11
• IUPAC Name: 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)(C(N)=O)[C@@H]1CN(C(=O)CS(C)(=O)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
• InChI: InChI=1S/C28H31BrN4O6S/c1-28(31-2,27(30)36)21-15-32(25(34)16-40(4,37)38)22-7-5-6-8-23(22)33(26(21)35)14-20-19-11-10-18(29)13-17(19)9-12-24(20)39-3/h5-13,21,31H,14-16H2,1-4H3,(H2,30,36)/t21-,28?/m1/s1
• InChIKey: XLNRZGDYICQFOG-IHKRANBOSA-N
• XLogP: 2.61
• TPSA: 139.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.55
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-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]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 140741150) is 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-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]-1-(2-methylsulfonylacetyl)-4-oxo-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]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CNC(C)(C(N)=O)[C@@H]1CN(C(=O)CS(C)(=O)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.

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

The InChIKey is XLNRZGDYICQFOG-IHKRANBOSA-N. The full InChI is InChI=1S/C28H31BrN4O6S/c1-28(31-2,27(30)36)21-15-32(25(34)16-40(4,37)38)22-7-5-6-8-23(22)33(26(21)35)14-20-19-11-10-18(29)13-17(19)9-12-24(20)39-3/h5-13,21,31H,14-16H2,1-4H3,(H2,30,36)/t21-,28?/m1/s1.

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

2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 631.55 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 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]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 140741150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).