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

C34H30BrClN6O4 — CID 118076865

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

(2S)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 118076865) has the molecular formula C34H30BrClN6O4 and a molecular weight of 702.01 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 118076865
• Molecular Formula: C34H30BrClN6O4
• Molecular Weight: 702.01 g/mol
• Exact Mass: 700.12
• IUPAC Name: (2S)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C#N)cc2)c2cc(C#N)ccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O.Cl
• InChI: InChI=1S/C34H29BrN6O4.ClH/c1-20(38-2)32(42)39-28-19-41(33(43)23-10-7-21(16-36)8-11-23)30-15-22(17-37)9-13-29(30)40(34(28)44)18-26-24-5-4-6-27(35)25(24)12-14-31(26)45-3;/h4-15,20,28,38H,18-19H2,1-3H3,(H,39,42);1H/t20-,28-;/m0./s1
• InChIKey: FASUBHMOSGUOCC-DZGIFAGBSA-N
• XLogP: 5.06
• TPSA: 138.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.01
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 118076865) is (2S)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

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

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

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

The InChIKey is FASUBHMOSGUOCC-DZGIFAGBSA-N. The full InChI is InChI=1S/C34H29BrN6O4.ClH/c1-20(38-2)32(42)39-28-19-41(33(43)23-10-7-21(16-36)8-11-23)30-15-22(17-37)9-13-29(30)40(34(28)44)18-26-24-5-4-6-27(35)25(24)12-14-31(26)45-3;/h4-15,20,28,38H,18-19H2,1-3H3,(H,39,42);1H/t20-,28-;/m0./s1.

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

(2S)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 702.01 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-5-(4-cyanobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 118076865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).