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

C30H37ClN4O4 — CID 72711026

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

(2S)-N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 72711026) has the molecular formula C30H37ClN4O4 and a molecular weight of 553.10 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 72711026
• Molecular Formula: C30H37ClN4O4
• Molecular Weight: 553.10 g/mol
• Exact Mass: 552.25
• IUPAC Name: (2S)-N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutanoyl)-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)CC(C)C)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O.Cl
• InChI: InChI=1S/C30H36N4O4.ClH/c1-19(2)16-28(35)33-18-24(32-29(36)20(3)31-4)30(37)34(26-13-9-8-12-25(26)33)17-23-22-11-7-6-10-21(22)14-15-27(23)38-5;/h6-15,19-20,24,31H,16-18H2,1-5H3,(H,32,36);1H/t20-,24-;/m0./s1
• InChIKey: PQJFVYVHOIOJEX-OGZMHEHASA-N
• XLogP: 4.29
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.10
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 72711026) is (2S)-N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

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

The canonical SMILES for (2S)-N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutanoyl)-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)CC(C)C)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O.Cl.

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

The InChIKey is PQJFVYVHOIOJEX-OGZMHEHASA-N. The full InChI is InChI=1S/C30H36N4O4.ClH/c1-19(2)16-28(35)33-18-24(32-29(36)20(3)31-4)30(37)34(26-13-9-8-12-25(26)33)17-23-22-11-7-6-10-21(22)14-15-27(23)38-5;/h6-15,19-20,24,31H,16-18H2,1-5H3,(H,32,36);1H/t20-,24-;/m0./s1.

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

(2S)-N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 553.10 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 72711026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).