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

C32H38N4O5 — CID 90082405

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

N-[(3S,4S)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 90082405) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is N-[(3S,4S)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 90082405
• Molecular Formula: C32H38N4O5
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.28
• IUPAC Name: N-[(3S,4S)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccccc2N(C(=O)C2CCOCC2)[C@H]1C
• InChI: InChI=1S/C32H38N4O5/c1-20(33-3)30(37)34-29-21(2)36(31(38)23-15-17-41-18-16-23)27-12-8-7-11-26(27)35(32(29)39)19-25-24-10-6-5-9-22(24)13-14-28(25)40-4/h5-14,20-21,23,29,33H,15-19H2,1-4H3,(H,34,37)/t20?,21-,29-/m0/s1
• InChIKey: HXWOVKOYSOTQHJ-IFTDKICYSA-N
• XLogP: 3.64
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3S,4S)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 90082405) is N-[(3S,4S)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

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

The canonical SMILES for N-[(3S,4S)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CNC(C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3ccccc23)c2ccccc2N(C(=O)C2CCOCC2)[C@H]1C.

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

The InChIKey is HXWOVKOYSOTQHJ-IFTDKICYSA-N. The full InChI is InChI=1S/C32H38N4O5/c1-20(33-3)30(37)34-29-21(2)36(31(38)23-15-17-41-18-16-23)27-12-8-7-11-26(27)35(32(29)39)19-25-24-10-6-5-9-22(24)13-14-28(25)40-4/h5-14,20-21,23,29,33H,15-19H2,1-4H3,(H,34,37)/t20?,21-,29-/m0/s1.

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

N-[(3S,4S)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 558.68 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90082405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).