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

C30H31BrN6O4 — CID 140741148

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

2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1-methylpyrazole-3-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 140741148) has the molecular formula C30H31BrN6O4 and a molecular weight of 619.52 g/mol. Its IUPAC name is 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1-methylpyrazole-3-carbonyl)-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-(1-methylpyrazole-3-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 140741148
• Molecular Formula: C30H31BrN6O4
• Molecular Weight: 619.52 g/mol
• Exact Mass: 618.16
• IUPAC Name: 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1-methylpyrazole-3-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)(C(N)=O)[C@@H]1CN(C(=O)c2ccn(C)n2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
• InChI: InChI=1S/C30H31BrN6O4/c1-30(33-2,29(32)40)22-17-37(28(39)23-13-14-35(3)34-23)25-8-6-5-7-24(25)36(27(22)38)16-21-20-11-10-19(31)15-18(20)9-12-26(21)41-4/h5-15,22,33H,16-17H2,1-4H3,(H2,32,40)/t22-,30?/m1/s1
• InChIKey: OXAFPTURQPGKIW-VWRCBCJMSA-N
• XLogP: 3.62
• TPSA: 122.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.52
LogP ≤ 5	3.62
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-(1-methylpyrazole-3-carbonyl)-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-(1-methylpyrazole-3-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 140741148) is 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1-methylpyrazole-3-carbonyl)-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-(1-methylpyrazole-3-carbonyl)-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-(1-methylpyrazole-3-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CNC(C)(C(N)=O)[C@@H]1CN(C(=O)c2ccn(C)n2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.

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

The InChIKey is OXAFPTURQPGKIW-VWRCBCJMSA-N. The full InChI is InChI=1S/C30H31BrN6O4/c1-30(33-2,29(32)40)22-17-37(28(39)23-13-14-35(3)34-23)25-8-6-5-7-24(25)36(27(22)38)16-21-20-11-10-19(31)15-18(20)9-12-26(21)41-4/h5-15,22,33H,16-17H2,1-4H3,(H2,32,40)/t22-,30?/m1/s1.

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

2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1-methylpyrazole-3-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 619.52 g/mol, XLogP of 3.62, 7 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-(1-methylpyrazole-3-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 140741148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).