N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-cyclohexylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

C33H40BrClN4O4 — CID 155182659

About N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-cyclohexylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-cyclohexylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 155182659) has the molecular formula C33H40BrClN4O4 and a molecular weight of 672.06 g/mol. Its IUPAC name is N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-cyclohexylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-cyclohexylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 155182659
• Molecular Formula: C33H40BrClN4O4
• Molecular Weight: 672.06 g/mol
• Exact Mass: 670.19
• IUPAC Name: N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-cyclohexylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• SMILES: CNC(C)C(=O)N[C@H]1CN(C(=O)CC2CCCCC2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
• InChI: InChI=1S/C33H39BrN4O4.ClH/c1-21(35-2)32(40)36-27-20-37(31(39)17-22-9-5-4-6-10-22)28-11-7-8-12-29(28)38(33(27)41)19-26-25-15-14-24(34)18-23(25)13-16-30(26)42-3;/h7-8,11-16,18,21-22,27,35H,4-6,9-10,17,19-20H2,1-3H3,(H,36,40);1H/t21?,27-;/m0./s1
• InChIKey: HTHPKUWUCLGZRK-DAKQSCALSA-N
• XLogP: 5.98
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.06
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-cyclohexylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The IUPAC name of N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-cyclohexylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 155182659) is N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-cyclohexylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

What is the SMILES notation for N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-cyclohexylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The canonical SMILES for N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-cyclohexylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CNC(C)C(=O)N[C@H]1CN(C(=O)CC2CCCCC2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl.

What is the InChIKey of N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-cyclohexylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The InChIKey is HTHPKUWUCLGZRK-DAKQSCALSA-N. The full InChI is InChI=1S/C33H39BrN4O4.ClH/c1-21(35-2)32(40)36-27-20-37(31(39)17-22-9-5-4-6-10-22)28-11-7-8-12-29(28)38(33(27)41)19-26-25-15-14-24(34)18-23(25)13-16-30(26)42-3;/h7-8,11-16,18,21-22,27,35H,4-6,9-10,17,19-20H2,1-3H3,(H,36,40);1H/t21?,27-;/m0./s1.

What are the key properties of N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-cyclohexylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-cyclohexylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 672.06 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-cyclohexylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 155182659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).