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

C34H34BrClN4O5 — CID 118077139

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

(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 118077139) has the molecular formula C34H34BrClN4O5 and a molecular weight of 694.03 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 118077139
• Molecular Formula: C34H34BrClN4O5
• Molecular Weight: 694.03 g/mol
• Exact Mass: 692.14
• IUPAC Name: (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-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(C)=O)cc2)c2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O.Cl
• InChI: InChI=1S/C34H33BrN4O5.ClH/c1-20(36-3)32(41)37-28-19-39(33(42)23-14-12-22(13-15-23)21(2)40)30-11-6-5-10-29(30)38(34(28)43)18-26-24-8-7-9-27(35)25(24)16-17-31(26)44-4;/h5-17,20,28,36H,18-19H2,1-4H3,(H,37,41);1H/t20-,28-;/m0./s1
• InChIKey: WSRLIMIOLIRBDQ-DZGIFAGBSA-N
• XLogP: 5.52
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.03
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 118077139) is (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

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

The canonical SMILES for (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-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(C)=O)cc2)c2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O.Cl.

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

The InChIKey is WSRLIMIOLIRBDQ-DZGIFAGBSA-N. The full InChI is InChI=1S/C34H33BrN4O5.ClH/c1-20(36-3)32(41)37-28-19-39(33(42)23-14-12-22(13-15-23)21(2)40)30-11-6-5-10-29(30)38(34(28)43)18-26-24-8-7-9-27(35)25(24)16-17-31(26)44-4;/h5-17,20,28,36H,18-19H2,1-4H3,(H,37,41);1H/t20-,28-;/m0./s1.

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

(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 694.03 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 118077139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).