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

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

(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-nitrobutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 118076612) has the molecular formula C29H33BrClN5O6 and a molecular weight of 662.97 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-nitrobutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

Compound Name	(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-nitrobutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
PubChem CID	118076612
Molecular Formula	C29H33BrClN5O6
Molecular Weight	662.97 g/mol
Exact Mass	661.13
IUPAC Name	(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-nitrobutanoyl)-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)CCC[N+](=O)[O-])c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
InChI	InChI=1S/C29H32BrN5O6.ClH/c1-18(31-2)28(37)32-23-17-33(27(36)9-6-14-35(39)40)24-7-4-5-8-25(24)34(29(23)38)16-22-21-12-11-20(30)15-19(21)10-13-26(22)41-3;/h4-5,7-8,10-13,15,18,23,31H,6,9,14,16-17H2,1-3H3,(H,32,37);1H/t18-,23-;/m0./s1
InChIKey	BNRQJFDQTSQAFZ-JCNFZFLDSA-N
XLogP	4.06
TPSA	134.12 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.97
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-nitrobutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 118076612) is (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-nitrobutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

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

The canonical SMILES for (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-nitrobutanoyl)-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)CCC[N+](=O)[O-])c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl.

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

The InChIKey is BNRQJFDQTSQAFZ-JCNFZFLDSA-N. The full InChI is InChI=1S/C29H32BrN5O6.ClH/c1-18(31-2)28(37)32-23-17-33(27(36)9-6-14-35(39)40)24-7-4-5-8-25(24)34(29(23)38)16-22-21-12-11-20(30)15-19(21)10-13-26(22)41-3;/h4-5,7-8,10-13,15,18,23,31H,6,9,14,16-17H2,1-3H3,(H,32,37);1H/t18-,23-;/m0./s1.

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

(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-nitrobutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 662.97 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-nitrobutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 118076612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).