N-[(3S)-1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C32H40N4O6 — CID 155182574

About N-[(3S)-1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

N-[(3S)-1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 155182574) has the molecular formula C32H40N4O6 and a molecular weight of 576.69 g/mol. Its IUPAC name is N-[(3S)-1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 155182574
• Molecular Formula: C32H40N4O6
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.29
• IUPAC Name: N-[(3S)-1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)N[C@H]1CN(C(=O)COCCOCCOC)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
• InChI: InChI=1S/C32H40N4O6/c1-22-13-14-24-9-5-6-10-25(24)26(22)19-36-29-12-8-7-11-28(29)35(30(37)21-42-18-17-41-16-15-40-4)20-27(32(36)39)34-31(38)23(2)33-3/h5-14,23,27,33H,15-21H2,1-4H3,(H,34,38)/t23?,27-/m0/s1
• InChIKey: VHGLIEZYKBMCEQ-JVHFYALYSA-N
• XLogP: 2.80
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The IUPAC name of N-[(3S)-1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 155182574) is N-[(3S)-1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[(3S)-1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for N-[(3S)-1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CNC(C)C(=O)N[C@H]1CN(C(=O)COCCOCCOC)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.

What is the InChIKey of N-[(3S)-1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is VHGLIEZYKBMCEQ-JVHFYALYSA-N. The full InChI is InChI=1S/C32H40N4O6/c1-22-13-14-24-9-5-6-10-25(24)26(22)19-36-29-12-8-7-11-28(29)35(30(37)21-42-18-17-41-16-15-40-4)20-27(32(36)39)34-31(38)23(2)33-3/h5-14,23,27,33H,15-21H2,1-4H3,(H,34,38)/t23?,27-/m0/s1.

What are the key properties of N-[(3S)-1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

N-[(3S)-1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 576.69 g/mol, XLogP of 2.80, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 155182574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).