N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

C29H31BrClN5O6S — CID 122531503

About N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 122531503) has the molecular formula C29H31BrClN5O6S and a molecular weight of 693.02 g/mol. Its IUPAC name is N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 122531503
• Molecular Formula: C29H31BrClN5O6S
• Molecular Weight: 693.02 g/mol
• Exact Mass: 691.09
• IUPAC Name: N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• SMILES: CNC(C)C(=O)NC1CN(C(=O)CS(C)(=O)=O)c2ccc(C#N)cc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O.Cl
• InChI: InChI=1S/C29H30BrN5O6S.ClH/c1-17(32-2)28(37)33-23-15-34(27(36)16-42(4,39)40)24-10-8-18(13-31)12-25(24)35(29(23)38)14-21-19-6-5-7-22(30)20(19)9-11-26(21)41-3;/h5-12,17,23,32H,14-16H2,1-4H3,(H,33,37);1H
• InChIKey: IPFCYMIMLSCZOY-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 148.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.02
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The IUPAC name of N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 122531503) is N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

What is the SMILES notation for N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The canonical SMILES for N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CNC(C)C(=O)NC1CN(C(=O)CS(C)(=O)=O)c2ccc(C#N)cc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O.Cl.

What is the InChIKey of N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The InChIKey is IPFCYMIMLSCZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN5O6S.ClH/c1-17(32-2)28(37)33-23-15-34(27(36)16-42(4,39)40)24-10-8-18(13-31)12-25(24)35(29(23)38)14-21-19-6-5-7-22(30)20(19)9-11-26(21)41-3;/h5-12,17,23,32H,14-16H2,1-4H3,(H,33,37);1H.

What are the key properties of N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 693.02 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 122531503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).