2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride

C32H33ClN4O3 — CID 135305106

About 2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride

2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride (PubChem CID 135305106) has the molecular formula C32H33ClN4O3 and a molecular weight of 557.09 g/mol. Its IUPAC name is 2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
• PubChem CID: 135305106
• Molecular Formula: C32H33ClN4O3
• Molecular Weight: 557.09 g/mol
• Exact Mass: 556.22
• IUPAC Name: 2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
• SMILES: CNC(C)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)c2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl
• InChI: InChI=1S/C32H32N4O3.ClH/c1-22(33-2)31(38)34-27-21-35(30(37)19-23-11-4-3-5-12-23)28-17-8-9-18-29(28)36(32(27)39)20-25-15-10-14-24-13-6-7-16-26(24)25;/h3-18,22,27,33H,19-21H2,1-2H3,(H,34,38);1H/t22?,27-;/m0./s1
• InChIKey: NSDRSKOCOJZFOO-ZUDODSQMSA-N
• XLogP: 4.48
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.09
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride (CID 135305106) is 2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride.

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

The canonical SMILES for 2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride is CNC(C)C(=O)N[C@H]1CN(C(=O)Cc2ccccc2)c2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl.

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

The InChIKey is NSDRSKOCOJZFOO-ZUDODSQMSA-N. The full InChI is InChI=1S/C32H32N4O3.ClH/c1-22(33-2)31(38)34-27-21-35(30(37)19-23-11-4-3-5-12-23)28-17-8-9-18-29(28)36(32(27)39)20-25-15-10-14-24-13-6-7-16-26(24)25;/h3-18,22,27,33H,19-21H2,1-2H3,(H,34,38);1H/t22?,27-;/m0./s1.

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

2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride has a molecular weight of 557.09 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 135305106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).