(2R)-N-[1-[(3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide

C36H52N4O6 — CID 157397328

About (2R)-N-[1-[(3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide

(2R)-N-[1-[(3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide (PubChem CID 157397328) has the molecular formula C36H52N4O6 and a molecular weight of 636.83 g/mol. Its IUPAC name is (2R)-N-[1-[(3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[1-[(3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide
• PubChem CID: 157397328
• Molecular Formula: C36H52N4O6
• Molecular Weight: 636.83 g/mol
• Exact Mass: 636.39
• IUPAC Name: (2R)-N-[1-[(3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide
• SMILES: CCCC(CC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)C(NC(=O)[C@H](CC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)CC1CC1
• InChI: InChI=1S/C36H52N4O6/c1-7-9-23(32(44)30(43)16-22-12-13-22)17-29(42)31-25-11-8-10-24(25)20-40(31)35(46)33(36(4,5)6)39-34(45)26(21(2)3)18-28(41)27-19-37-14-15-38-27/h14-15,19,21-26,31,33H,7-13,16-18,20H2,1-6H3,(H,39,45)/t23?,24-,25-,26+,31?,33?/m0/s1
• InChIKey: BMSMWPJZBDVKPF-RIWKVKHNSA-N
• XLogP: 4.79
• TPSA: 143.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.83
LogP ≤ 5	4.79
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 (2R)-N-[1-[(3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide?

The IUPAC name of (2R)-N-[1-[(3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide (CID 157397328) is (2R)-N-[1-[(3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide.

What is the SMILES notation for (2R)-N-[1-[(3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide?

The canonical SMILES for (2R)-N-[1-[(3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide is CCCC(CC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)C(NC(=O)[C@H](CC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)CC1CC1.

What is the InChIKey of (2R)-N-[1-[(3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide?

The InChIKey is BMSMWPJZBDVKPF-RIWKVKHNSA-N. The full InChI is InChI=1S/C36H52N4O6/c1-7-9-23(32(44)30(43)16-22-12-13-22)17-29(42)31-25-11-8-10-24(25)20-40(31)35(46)33(36(4,5)6)39-34(45)26(21(2)3)18-28(41)27-19-37-14-15-38-27/h14-15,19,21-26,31,33H,7-13,16-18,20H2,1-6H3,(H,39,45)/t23?,24-,25-,26+,31?,33?/m0/s1.

What are the key properties of (2R)-N-[1-[(3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide?

(2R)-N-[1-[(3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide has a molecular weight of 636.83 g/mol, XLogP of 4.79, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[1-[(3aS,6aR)-3-(6-cyclopropyl-4,5-dioxo-3-propylhexanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide is sourced from PubChem (CID 157397328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).