(2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R,7R)-7-(4-methylphenyl)-4,5-dioxo-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide

C45H62N4O6 — CID 157198985

About (2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R,7R)-7-(4-methylphenyl)-4,5-dioxo-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide

(2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R,7R)-7-(4-methylphenyl)-4,5-dioxo-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide (PubChem CID 157198985) has the molecular formula C45H62N4O6 and a molecular weight of 755.01 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R,7R)-7-(4-methylphenyl)-4,5-dioxo-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R,7R)-7-(4-methylphenyl)-4,5-dioxo-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide
• PubChem CID: 157198985
• Molecular Formula: C45H62N4O6
• Molecular Weight: 755.01 g/mol
• Exact Mass: 754.47
• IUPAC Name: (2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R,7R)-7-(4-methylphenyl)-4,5-dioxo-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide
• SMILES: CCC[C@H](CC(=O)[C@@H]1[C@H]2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)C[C@@H](C)c1ccc(C)cc1
• InChI: InChI=1S/C45H62N4O6/c1-7-12-32(41(53)39(52)23-29(3)30-19-17-28(2)18-20-30)24-38(51)40-34-16-11-15-33(34)27-49(40)44(55)42(45(4,5)6)48-43(54)35(31-13-9-8-10-14-31)25-37(50)36-26-46-21-22-47-36/h17-22,26,29,31-35,40,42H,7-16,23-25,27H2,1-6H3,(H,48,54)/t29-,32-,33?,34+,35+,40+,42-/m1/s1
• InChIKey: FDPISZYFEQMDII-STDKTUDQSA-N
• XLogP: 7.42
• TPSA: 143.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.01
LogP ≤ 5	7.42
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 (2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R,7R)-7-(4-methylphenyl)-4,5-dioxo-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide?

The IUPAC name of (2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R,7R)-7-(4-methylphenyl)-4,5-dioxo-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide (CID 157198985) is (2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R,7R)-7-(4-methylphenyl)-4,5-dioxo-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R,7R)-7-(4-methylphenyl)-4,5-dioxo-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R,7R)-7-(4-methylphenyl)-4,5-dioxo-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide is CCC[C@H](CC(=O)[C@@H]1[C@H]2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)C[C@@H](C)c1ccc(C)cc1.

What is the InChIKey of (2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R,7R)-7-(4-methylphenyl)-4,5-dioxo-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide?

The InChIKey is FDPISZYFEQMDII-STDKTUDQSA-N. The full InChI is InChI=1S/C45H62N4O6/c1-7-12-32(41(53)39(52)23-29(3)30-19-17-28(2)18-20-30)24-38(51)40-34-16-11-15-33(34)27-49(40)44(55)42(45(4,5)6)48-43(54)35(31-13-9-8-10-14-31)25-37(50)36-26-46-21-22-47-36/h17-22,26,29,31-35,40,42H,7-16,23-25,27H2,1-6H3,(H,48,54)/t29-,32-,33?,34+,35+,40+,42-/m1/s1.

What are the key properties of (2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R,7R)-7-(4-methylphenyl)-4,5-dioxo-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide?

(2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R,7R)-7-(4-methylphenyl)-4,5-dioxo-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide has a molecular weight of 755.01 g/mol, XLogP of 7.42, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(3S,3aS)-3-[(3R,7R)-7-(4-methylphenyl)-4,5-dioxo-3-propyloctanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-oxo-4-pyrazin-2-ylbutanamide is sourced from PubChem (CID 157198985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).