2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C33H29BrClN5O4 — CID 140741386

About 2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 140741386) has the molecular formula C33H29BrClN5O4 and a molecular weight of 674.98 g/mol. Its IUPAC name is 2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: 2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 140741386
• Molecular Formula: C33H29BrClN5O4
• Molecular Weight: 674.98 g/mol
• Exact Mass: 673.11
• IUPAC Name: 2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)(C(N)=O)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)c2cc(Cl)ccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O
• InChI: InChI=1S/C33H29BrClN5O4/c1-33(38-2,32(37)43)25-18-40(30(41)20-9-7-19(16-36)8-10-20)28-15-21(35)11-13-27(28)39(31(25)42)17-24-22-5-4-6-26(34)23(22)12-14-29(24)44-3/h4-15,25,38H,17-18H2,1-3H3,(H2,37,43)/t25-,33?/m1/s1
• InChIKey: MUGZXEZCAQVIHL-NHYGQJMQSA-N
• XLogP: 5.41
• TPSA: 128.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.98
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The IUPAC name of 2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 140741386) is 2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for 2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for 2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CNC(C)(C(N)=O)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)c2cc(Cl)ccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O.

What is the InChIKey of 2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is MUGZXEZCAQVIHL-NHYGQJMQSA-N. The full InChI is InChI=1S/C33H29BrClN5O4/c1-33(38-2,32(37)43)25-18-40(30(41)20-9-7-19(16-36)8-10-20)28-15-21(35)11-13-27(28)39(31(25)42)17-24-22-5-4-6-26(34)23(22)12-14-29(24)44-3/h4-15,25,38H,17-18H2,1-3H3,(H2,37,43)/t25-,33?/m1/s1.

What are the key properties of 2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 674.98 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 140741386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).