(2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide

C37H54N4O6 — CID 160899377

About (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,6a-tetrahydro-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-[(2S)-1-[(3aS,6aR)-3-[(7S)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,6a-tetrahydro-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 160899377) has the molecular formula C37H54N4O6 and a molecular weight of 650.86 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,6a-tetrahydro-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-[(2S)-1-[(3aS,6aR)-3-[(7S)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,6a-tetrahydro-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: 160899377
• Molecular Formula: C37H54N4O6
• Molecular Weight: 650.86 g/mol
• Exact Mass: 650.40
• IUPAC Name: (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,6a-tetrahydro-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]2CC=C[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)C[C@@H](C)CC
• InChI: InChI=1S/C37H54N4O6/c1-9-12-24(33(45)31(44)17-23(5)10-2)18-30(43)32-26-14-11-13-25(26)21-41(32)36(47)34(37(6,7)8)40-35(46)27(22(3)4)19-29(42)28-20-38-15-16-39-28/h11,13,15-16,20,22-27,32,34H,9-10,12,14,17-19,21H2,1-8H3,(H,40,46)/t23-,24?,25-,26-,27+,32?,34+/m0/s1
• InChIKey: RMXQIYROAPVUHK-VMMHZGCMSA-N
• XLogP: 5.21
• TPSA: 143.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.86
LogP ≤ 5	5.21
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,6a-tetrahydro-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-[(2S)-1-[(3aS,6aR)-3-[(7S)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-oxo-2-propan-2-yl-4-pyrazin-2-ylbutanamide (CID 160899377) is (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,6a-tetrahydro-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-[(2S)-1-[(3aS,6aR)-3-[(7S)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,6a-tetrahydro-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-[(2S)-1-[(3aS,6aR)-3-[(7S)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,6a-tetrahydro-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]2CC=C[C@H]2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)C[C@@H](C)CC.

What is the InChIKey of (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,6a-tetrahydro-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 RMXQIYROAPVUHK-VMMHZGCMSA-N. The full InChI is InChI=1S/C37H54N4O6/c1-9-12-24(33(45)31(44)17-23(5)10-2)18-30(43)32-26-14-11-13-25(26)21-41(32)36(47)34(37(6,7)8)40-35(46)27(22(3)4)19-29(42)28-20-38-15-16-39-28/h11,13,15-16,20,22-27,32,34H,9-10,12,14,17-19,21H2,1-8H3,(H,40,46)/t23-,24?,25-,26-,27+,32?,34+/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,6a-tetrahydro-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-[(2S)-1-[(3aS,6aR)-3-[(7S)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,6a-tetrahydro-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 650.86 g/mol, XLogP of 5.21, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[(3aS,6aR)-3-[(7S)-7-methyl-4,5-dioxo-3-propylnonanoyl]-3,3a,4,6a-tetrahydro-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 160899377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).