(3S,3aS)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(6-oxo-1H-pyrazine-2-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C34H51N7O7 — CID 59519717

About (3S,3aS)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(6-oxo-1H-pyrazine-2-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(6-oxo-1H-pyrazine-2-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 59519717) has the molecular formula C34H51N7O7 and a molecular weight of 669.82 g/mol. Its IUPAC name is (3S,3aS)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(6-oxo-1H-pyrazine-2-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(6-oxo-1H-pyrazine-2-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 59519717
• Molecular Formula: C34H51N7O7
• Molecular Weight: 669.82 g/mol
• Exact Mass: 669.38
• IUPAC Name: (3S,3aS)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(6-oxo-1H-pyrazine-2-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1[C@H]2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cncc(=O)[nH]1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C34H51N7O7/c1-8-10-21(25(43)30(46)36-19-13-14-19)38-29(45)24-20-12-9-11-18(20)17-41(24)32(48)27(34(5,6)7)40-31(47)26(33(2,3)4)39-28(44)22-15-35-16-23(42)37-22/h15-16,18-21,24,26-27H,8-14,17H2,1-7H3,(H,36,46)(H,37,42)(H,38,45)(H,39,44)(H,40,47)/t18?,20-,21-,24-,26+,27+/m0/s1
• InChIKey: JQZAXMHNWDXUJI-NYYNLDKZSA-N
• XLogP: 1.21
• TPSA: 199.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.82
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(6-oxo-1H-pyrazine-2-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(6-oxo-1H-pyrazine-2-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 59519717) is (3S,3aS)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(6-oxo-1H-pyrazine-2-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(6-oxo-1H-pyrazine-2-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(6-oxo-1H-pyrazine-2-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CCC[C@H](NC(=O)[C@@H]1[C@H]2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cncc(=O)[nH]1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (3S,3aS)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(6-oxo-1H-pyrazine-2-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is JQZAXMHNWDXUJI-NYYNLDKZSA-N. The full InChI is InChI=1S/C34H51N7O7/c1-8-10-21(25(43)30(46)36-19-13-14-19)38-29(45)24-20-12-9-11-18(20)17-41(24)32(48)27(34(5,6)7)40-31(47)26(33(2,3)4)39-28(44)22-15-35-16-23(42)37-22/h15-16,18-21,24,26-27H,8-14,17H2,1-7H3,(H,36,46)(H,37,42)(H,38,45)(H,39,44)(H,40,47)/t18?,20-,21-,24-,26+,27+/m0/s1.

What are the key properties of (3S,3aS)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(6-oxo-1H-pyrazine-2-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(6-oxo-1H-pyrazine-2-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 669.82 g/mol, XLogP of 1.21, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(6-oxo-1H-pyrazine-2-carbonyl)amino]butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 59519717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).