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

C43H58N4O6 — CID 58051318

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

N-[(1S,4S)-4-[(2S,3S)-3-benzyl-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carbonyl]-1-cyclohexyl-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide (PubChem CID 58051318) has the molecular formula C43H58N4O6 and a molecular weight of 726.96 g/mol. Its IUPAC name is N-[(1S,4S)-4-[(2S,3S)-3-benzyl-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carbonyl]-1-cyclohexyl-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,4S)-4-[(2S,3S)-3-benzyl-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carbonyl]-1-cyclohexyl-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
• PubChem CID: 58051318
• Molecular Formula: C43H58N4O6
• Molecular Weight: 726.96 g/mol
• Exact Mass: 726.44
• IUPAC Name: N-[(1S,4S)-4-[(2S,3S)-3-benzyl-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carbonyl]-1-cyclohexyl-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
• SMILES: CCC[C@H](CC(=O)[C@@H]1[C@@H](Cc2ccccc2)CCN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC1CC1
• InChI: InChI=1S/C43H58N4O6/c1-5-12-32(40(51)37(50)24-29-17-18-29)25-36(49)39-31(23-28-13-8-6-9-14-28)19-22-47(39)42(53)33(43(2,3)4)26-35(48)38(30-15-10-7-11-16-30)46-41(52)34-27-44-20-21-45-34/h6,8-9,13-14,20-21,27,29-33,38-39H,5,7,10-12,15-19,22-26H2,1-4H3,(H,46,52)/t31-,32-,33-,38+,39+/m1/s1
• InChIKey: OQDREPBAAYUZRG-HQTNENOISA-N
• XLogP: 6.55
• TPSA: 143.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.96
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(1S,4S)-4-[(2S,3S)-3-benzyl-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carbonyl]-1-cyclohexyl-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S,4S)-4-[(2S,3S)-3-benzyl-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carbonyl]-1-cyclohexyl-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide (CID 58051318) is N-[(1S,4S)-4-[(2S,3S)-3-benzyl-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carbonyl]-1-cyclohexyl-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide.

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

The canonical SMILES for N-[(1S,4S)-4-[(2S,3S)-3-benzyl-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carbonyl]-1-cyclohexyl-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide is CCC[C@H](CC(=O)[C@@H]1[C@@H](Cc2ccccc2)CCN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC1CC1.

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

The InChIKey is OQDREPBAAYUZRG-HQTNENOISA-N. The full InChI is InChI=1S/C43H58N4O6/c1-5-12-32(40(51)37(50)24-29-17-18-29)25-36(49)39-31(23-28-13-8-6-9-14-28)19-22-47(39)42(53)33(43(2,3)4)26-35(48)38(30-15-10-7-11-16-30)46-41(52)34-27-44-20-21-45-34/h6,8-9,13-14,20-21,27,29-33,38-39H,5,7,10-12,15-19,22-26H2,1-4H3,(H,46,52)/t31-,32-,33-,38+,39+/m1/s1.

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

N-[(1S,4S)-4-[(2S,3S)-3-benzyl-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carbonyl]-1-cyclohexyl-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide has a molecular weight of 726.96 g/mol, XLogP of 6.55, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,4S)-4-[(2S,3S)-3-benzyl-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]pyrrolidine-1-carbonyl]-1-cyclohexyl-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide is sourced from PubChem (CID 58051318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).