N,5-dibutyl-2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[2-(methylamino)-2-oxoethyl]imidazole-4-carboxamide

C42H46N6O6S — CID 71062443

About N,5-dibutyl-2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[2-(methylamino)-2-oxoethyl]imidazole-4-carboxamide

N,5-dibutyl-2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[2-(methylamino)-2-oxoethyl]imidazole-4-carboxamide (PubChem CID 71062443) has the molecular formula C42H46N6O6S and a molecular weight of 762.93 g/mol. Its IUPAC name is N,5-dibutyl-2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[2-(methylamino)-2-oxoethyl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: N,5-dibutyl-2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[2-(methylamino)-2-oxoethyl]imidazole-4-carboxamide
• PubChem CID: 71062443
• Molecular Formula: C42H46N6O6S
• Molecular Weight: 762.93 g/mol
• Exact Mass: 762.32
• IUPAC Name: N,5-dibutyl-2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[2-(methylamino)-2-oxoethyl]imidazole-4-carboxamide
• SMILES: CCCCNC(=O)c1nc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)n(CC(=O)NC)c1CCCC
• InChI: InChI=1S/C42H46N6O6S/c1-4-6-16-36-38(41(51)44-22-7-5-2)45-39(48(36)27-37(49)43-3)34-20-18-31(25-35(34)42(52)47-23-21-29-13-9-11-15-32(29)26-47)40(50)46-55(53,54)33-19-17-28-12-8-10-14-30(28)24-33/h8-15,17-20,24-25H,4-7,16,21-23,26-27H2,1-3H3,(H,43,49)(H,44,51)(H,46,50)
• InChIKey: DUZDGPDSUSUNLB-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 159.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.93
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,5-dibutyl-2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[2-(methylamino)-2-oxoethyl]imidazole-4-carboxamide?

The IUPAC name of N,5-dibutyl-2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[2-(methylamino)-2-oxoethyl]imidazole-4-carboxamide (CID 71062443) is N,5-dibutyl-2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[2-(methylamino)-2-oxoethyl]imidazole-4-carboxamide.

What is the SMILES notation for N,5-dibutyl-2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[2-(methylamino)-2-oxoethyl]imidazole-4-carboxamide?

The canonical SMILES for N,5-dibutyl-2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[2-(methylamino)-2-oxoethyl]imidazole-4-carboxamide is CCCCNC(=O)c1nc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)n(CC(=O)NC)c1CCCC.

What is the InChIKey of N,5-dibutyl-2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[2-(methylamino)-2-oxoethyl]imidazole-4-carboxamide?

The InChIKey is DUZDGPDSUSUNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N6O6S/c1-4-6-16-36-38(41(51)44-22-7-5-2)45-39(48(36)27-37(49)43-3)34-20-18-31(25-35(34)42(52)47-23-21-29-13-9-11-15-32(29)26-47)40(50)46-55(53,54)33-19-17-28-12-8-10-14-30(28)24-33/h8-15,17-20,24-25H,4-7,16,21-23,26-27H2,1-3H3,(H,43,49)(H,44,51)(H,46,50).

What are the key properties of N,5-dibutyl-2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[2-(methylamino)-2-oxoethyl]imidazole-4-carboxamide?

N,5-dibutyl-2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[2-(methylamino)-2-oxoethyl]imidazole-4-carboxamide has a molecular weight of 762.93 g/mol, XLogP of 5.64, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,5-dibutyl-2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[2-(methylamino)-2-oxoethyl]imidazole-4-carboxamide is sourced from PubChem (CID 71062443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).