[6-[[2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid

C43H48N4O8 — CID 129017732

About [6-[[2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid

[6-[[2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid (PubChem CID 129017732) has the molecular formula C43H48N4O8 and a molecular weight of 748.88 g/mol. Its IUPAC name is [6-[[2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [6-[[2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid
• PubChem CID: 129017732
• Molecular Formula: C43H48N4O8
• Molecular Weight: 748.88 g/mol
• Exact Mass: 748.35
• IUPAC Name: [6-[[2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid
• SMILES: COc1ccc(C(=O)CCC(=O)N2Cc3ccccc3CC2C(=O)NCCCCC(NC(=O)O)C(=O)NCC(c2ccccc2)c2ccccc2)cc1OC
• InChI: InChI=1S/C43H48N4O8/c1-54-38-22-20-32(26-39(38)55-2)37(48)21-23-40(49)47-28-33-18-10-9-17-31(33)25-36(47)42(51)44-24-12-11-19-35(46-43(52)53)41(50)45-27-34(29-13-5-3-6-14-29)30-15-7-4-8-16-30/h3-10,13-18,20,22,26,34-36,46H,11-12,19,21,23-25,27-28H2,1-2H3,(H,44,51)(H,45,50)(H,52,53)
• InChIKey: MWGKDOVHOVXAIW-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 163.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.88
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
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 [6-[[2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid?

The IUPAC name of [6-[[2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid (CID 129017732) is [6-[[2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid.

What is the SMILES notation for [6-[[2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid?

The canonical SMILES for [6-[[2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid is COc1ccc(C(=O)CCC(=O)N2Cc3ccccc3CC2C(=O)NCCCCC(NC(=O)O)C(=O)NCC(c2ccccc2)c2ccccc2)cc1OC.

What is the InChIKey of [6-[[2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid?

The InChIKey is MWGKDOVHOVXAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N4O8/c1-54-38-22-20-32(26-39(38)55-2)37(48)21-23-40(49)47-28-33-18-10-9-17-31(33)25-36(47)42(51)44-24-12-11-19-35(46-43(52)53)41(50)45-27-34(29-13-5-3-6-14-29)30-15-7-4-8-16-30/h3-10,13-18,20,22,26,34-36,46H,11-12,19,21,23-25,27-28H2,1-2H3,(H,44,51)(H,45,50)(H,52,53).

What are the key properties of [6-[[2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid?

[6-[[2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid has a molecular weight of 748.88 g/mol, XLogP of 5.49, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[2-[4-(3,4-dimethoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]carbamic acid is sourced from PubChem (CID 129017732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).