(2S)-N-[1-[(3S,3aS,6aR)-3-[(3R)-4,5-dioxo-3-propylheptanoyl]-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

C37H54N4O6 — CID 58385792

About (2S)-N-[1-[(3S,3aS,6aR)-3-[(3R)-4,5-dioxo-3-propylheptanoyl]-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-[1-[(3S,3aS,6aR)-3-[(3R)-4,5-dioxo-3-propylheptanoyl]-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 58385792) has the molecular formula C37H54N4O6 and a molecular weight of 650.86 g/mol. Its IUPAC name is (2S)-N-[1-[(3S,3aS,6aR)-3-[(3R)-4,5-dioxo-3-propylheptanoyl]-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-[1-[(3S,3aS,6aR)-3-[(3R)-4,5-dioxo-3-propylheptanoyl]-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: 58385792
• Molecular Formula: C37H54N4O6
• Molecular Weight: 650.86 g/mol
• Exact Mass: 650.40
• IUPAC Name: (2S)-N-[1-[(3S,3aS,6aR)-3-[(3R)-4,5-dioxo-3-propylheptanoyl]-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]2CCC[C@H]2CN1C(=O)C(NC(=O)[C@@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC
• InChI: InChI=1S/C37H54N4O6/c1-6-12-24(33(45)29(42)7-2)19-31(44)32-26-16-11-15-25(26)22-41(32)36(47)34(37(3,4)5)40-35(46)27(23-13-9-8-10-14-23)20-30(43)28-21-38-17-18-39-28/h17-18,21,23-27,32,34H,6-16,19-20,22H2,1-5H3,(H,40,46)/t24-,25+,26+,27+,32+,34?/m1/s1
• InChIKey: JDAYWRLKKDKONV-JEPZOECSSA-N
• XLogP: 5.33
• TPSA: 143.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.86
LogP ≤ 5	5.33
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-[1-[(3S,3aS,6aR)-3-[(3R)-4,5-dioxo-3-propylheptanoyl]-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-[1-[(3S,3aS,6aR)-3-[(3R)-4,5-dioxo-3-propylheptanoyl]-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 58385792) is (2S)-N-[1-[(3S,3aS,6aR)-3-[(3R)-4,5-dioxo-3-propylheptanoyl]-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-[1-[(3S,3aS,6aR)-3-[(3R)-4,5-dioxo-3-propylheptanoyl]-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-[1-[(3S,3aS,6aR)-3-[(3R)-4,5-dioxo-3-propylheptanoyl]-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]2CCC[C@H]2CN1C(=O)C(NC(=O)[C@@H](CC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC.

What is the InChIKey of (2S)-N-[1-[(3S,3aS,6aR)-3-[(3R)-4,5-dioxo-3-propylheptanoyl]-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 JDAYWRLKKDKONV-JEPZOECSSA-N. The full InChI is InChI=1S/C37H54N4O6/c1-6-12-24(33(45)29(42)7-2)19-31(44)32-26-16-11-15-25(26)22-41(32)36(47)34(37(3,4)5)40-35(46)27(23-13-9-8-10-14-23)20-30(43)28-21-38-17-18-39-28/h17-18,21,23-27,32,34H,6-16,19-20,22H2,1-5H3,(H,40,46)/t24-,25+,26+,27+,32+,34?/m1/s1.

What are the key properties of (2S)-N-[1-[(3S,3aS,6aR)-3-[(3R)-4,5-dioxo-3-propylheptanoyl]-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-[1-[(3S,3aS,6aR)-3-[(3R)-4,5-dioxo-3-propylheptanoyl]-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 650.86 g/mol, XLogP of 5.33, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[(3S,3aS,6aR)-3-[(3R)-4,5-dioxo-3-propylheptanoyl]-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 58385792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).