N-[1-cyclohexyl-4-[2-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-4-(2,3-dichlorophenoxy)pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide

C42H54Cl2N4O7 — CID 58241086

About N-[1-cyclohexyl-4-[2-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-4-(2,3-dichlorophenoxy)pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide

N-[1-cyclohexyl-4-[2-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-4-(2,3-dichlorophenoxy)pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide (PubChem CID 58241086) has the molecular formula C42H54Cl2N4O7 and a molecular weight of 797.82 g/mol. Its IUPAC name is N-[1-cyclohexyl-4-[2-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-4-(2,3-dichlorophenoxy)pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-4-[2-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-4-(2,3-dichlorophenoxy)pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
• PubChem CID: 58241086
• Molecular Formula: C42H54Cl2N4O7
• Molecular Weight: 797.82 g/mol
• Exact Mass: 796.34
• IUPAC Name: N-[1-cyclohexyl-4-[2-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-4-(2,3-dichlorophenoxy)pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
• SMILES: CCCC(CC(=O)C1CC(Oc2cccc(Cl)c2Cl)CN1C(=O)C(CC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC1CC1
• InChI: InChI=1S/C42H54Cl2N4O7/c1-5-10-27(39(52)35(51)19-25-15-16-25)20-33(49)32-21-28(55-36-14-9-13-30(43)37(36)44)24-48(32)41(54)29(42(2,3)4)22-34(50)38(26-11-7-6-8-12-26)47-40(53)31-23-45-17-18-46-31/h9,13-14,17-18,23,25-29,32,38H,5-8,10-12,15-16,19-22,24H2,1-4H3,(H,47,53)
• InChIKey: OHSBOSMRJXOEAH-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 152.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.82
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-4-[2-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-4-(2,3-dichlorophenoxy)pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide?

The IUPAC name of N-[1-cyclohexyl-4-[2-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-4-(2,3-dichlorophenoxy)pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide (CID 58241086) is N-[1-cyclohexyl-4-[2-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-4-(2,3-dichlorophenoxy)pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[1-cyclohexyl-4-[2-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-4-(2,3-dichlorophenoxy)pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[1-cyclohexyl-4-[2-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-4-(2,3-dichlorophenoxy)pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide is CCCC(CC(=O)C1CC(Oc2cccc(Cl)c2Cl)CN1C(=O)C(CC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC1CC1.

What is the InChIKey of N-[1-cyclohexyl-4-[2-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-4-(2,3-dichlorophenoxy)pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide?

The InChIKey is OHSBOSMRJXOEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54Cl2N4O7/c1-5-10-27(39(52)35(51)19-25-15-16-25)20-33(49)32-21-28(55-36-14-9-13-30(43)37(36)44)24-48(32)41(54)29(42(2,3)4)22-34(50)38(26-11-7-6-8-12-26)47-40(53)31-23-45-17-18-46-31/h9,13-14,17-18,23,25-29,32,38H,5-8,10-12,15-16,19-22,24H2,1-4H3,(H,47,53).

What are the key properties of N-[1-cyclohexyl-4-[2-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-4-(2,3-dichlorophenoxy)pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide?

N-[1-cyclohexyl-4-[2-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-4-(2,3-dichlorophenoxy)pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide has a molecular weight of 797.82 g/mol, XLogP of 7.45, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-4-[2-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-4-(2,3-dichlorophenoxy)pyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide is sourced from PubChem (CID 58241086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).