methyl 5-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate

C33H34N6O7S — CID 126639937

About methyl 5-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate

methyl 5-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 126639937) has the molecular formula C33H34N6O7S and a molecular weight of 658.74 g/mol. Its IUPAC name is methyl 5-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
• PubChem CID: 126639937
• Molecular Formula: C33H34N6O7S
• Molecular Weight: 658.74 g/mol
• Exact Mass: 658.22
• IUPAC Name: methyl 5-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
• SMILES: COC(=O)c1cc2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCCCC4C=N5)cn3C)ccc2s1
• InChI: InChI=1S/C33H34N6O7S/c1-38-18-28(37-30(38)31(41)35-20-9-10-26-19(13-20)14-27(47-26)33(43)45-3)36-29(40)8-6-12-46-25-16-23-22(15-24(25)44-2)32(42)39-11-5-4-7-21(39)17-34-23/h9-10,13-18,21H,4-8,11-12H2,1-3H3,(H,35,41)(H,36,40)
• InChIKey: LFZVNIWNTFGCCF-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 153.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.74
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?

The IUPAC name of methyl 5-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate (CID 126639937) is methyl 5-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?

The canonical SMILES for methyl 5-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5c(cc4OC)C(=O)N4CCCCC4C=N5)cn3C)ccc2s1.

What is the InChIKey of methyl 5-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?

The InChIKey is LFZVNIWNTFGCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O7S/c1-38-18-28(37-30(38)31(41)35-20-9-10-26-19(13-20)14-27(47-26)33(43)45-3)36-29(40)8-6-12-46-25-16-23-22(15-24(25)44-2)32(42)39-11-5-4-7-21(39)17-34-23/h9-10,13-18,21H,4-8,11-12H2,1-3H3,(H,35,41)(H,36,40).

What are the key properties of methyl 5-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?

methyl 5-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 658.74 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 126639937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).