(3S,3aS,6aR)-N-[(3R)-1-[[(2R)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-cyclopentyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C36H55N7O6 — CID 10212016

About (3S,3aS,6aR)-N-[(3R)-1-[[(2R)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-cyclopentyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-N-[(3R)-1-[[(2R)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-cyclopentyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 10212016) has the molecular formula C36H55N7O6 and a molecular weight of 681.88 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(3R)-1-[[(2R)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-cyclopentyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-N-[(3R)-1-[[(2R)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-cyclopentyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 10212016
• Molecular Formula: C36H55N7O6
• Molecular Weight: 681.88 g/mol
• Exact Mass: 681.42
• IUPAC Name: (3S,3aS,6aR)-N-[(3R)-1-[[(2R)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-cyclopentyl-2-(pyrazine-2-carbonylamino)acetyl]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]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCC1)C(C)(C)C)C(=O)C(=O)N[C@H](C)CC
• InChI: InChI=1S/C36H55N7O6/c1-7-12-25(29(44)34(48)39-21(3)8-2)40-33(47)28-24-16-11-15-23(24)20-43(28)35(49)30(36(4,5)6)42-32(46)27(22-13-9-10-14-22)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,7-16,20H2,1-6H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t21-,23+,24+,25-,27+,28+,30-/m1/s1
• InChIKey: WQNCSPNAEGGONW-XDWNUKBPSA-N
• XLogP: 2.69
• TPSA: 179.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.88
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
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,6aR)-N-[(3R)-1-[[(2R)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-cyclopentyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-N-[(3R)-1-[[(2R)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-cyclopentyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 10212016) is (3S,3aS,6aR)-N-[(3R)-1-[[(2R)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-cyclopentyl-2-(pyrazine-2-carbonylamino)acetyl]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,6aR)-N-[(3R)-1-[[(2R)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-cyclopentyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-N-[(3R)-1-[[(2R)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-cyclopentyl-2-(pyrazine-2-carbonylamino)acetyl]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]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCC1)C(C)(C)C)C(=O)C(=O)N[C@H](C)CC.

What is the InChIKey of (3S,3aS,6aR)-N-[(3R)-1-[[(2R)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-cyclopentyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is WQNCSPNAEGGONW-XDWNUKBPSA-N. The full InChI is InChI=1S/C36H55N7O6/c1-7-12-25(29(44)34(48)39-21(3)8-2)40-33(47)28-24-16-11-15-23(24)20-43(28)35(49)30(36(4,5)6)42-32(46)27(22-13-9-10-14-22)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,7-16,20H2,1-6H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t21-,23+,24+,25-,27+,28+,30-/m1/s1.

What are the key properties of (3S,3aS,6aR)-N-[(3R)-1-[[(2R)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-cyclopentyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-N-[(3R)-1-[[(2R)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-cyclopentyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 681.88 g/mol, XLogP of 2.69, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-N-[(3R)-1-[[(2R)-butan-2-yl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-cyclopentyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 10212016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).