N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

C42H59N5O9S — CID 23595496

About N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (PubChem CID 23595496) has the molecular formula C42H59N5O9S and a molecular weight of 810.03 g/mol. Its IUPAC name is N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 23595496
• Molecular Formula: C42H59N5O9S
• Molecular Weight: 810.03 g/mol
• Exact Mass: 809.40
• IUPAC Name: N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
• SMILES: C=CC1CC1(NC(=O)C1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)C(NC(=O)COC1CC(C)CCC1C(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C42H59N5O9S/c1-9-27-21-42(27,40(51)46-57(52,53)30-12-13-30)45-37(49)33-20-29(56-38-32-15-11-28(54-8)19-26(32)16-17-43-38)22-47(33)39(50)36(41(5,6)7)44-35(48)23-55-34-18-25(4)10-14-31(34)24(2)3/h9,11,15-17,19,24-25,27,29-31,33-34,36H,1,10,12-14,18,20-23H2,2-8H3,(H,44,48)(H,45,49)(H,46,51)
• InChIKey: APOJVDYRFHNVAH-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	810.03
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (CID 23595496) is N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is C=CC1CC1(NC(=O)C1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)C(NC(=O)COC1CC(C)CCC1C(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is APOJVDYRFHNVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59N5O9S/c1-9-27-21-42(27,40(51)46-57(52,53)30-12-13-30)45-37(49)33-20-29(56-38-32-15-11-28(54-8)19-26(32)16-17-43-38)22-47(33)39(50)36(41(5,6)7)44-35(48)23-55-34-18-25(4)10-14-31(34)24(2)3/h9,11,15-17,19,24-25,27,29-31,33-34,36H,1,10,12-14,18,20-23H2,2-8H3,(H,44,48)(H,45,49)(H,46,51).

What are the key properties of N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 810.03 g/mol, XLogP of 4.27, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 23595496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).