(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-2-sulfanylhexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C36H55N7O6S — CID 146676967

About (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-2-sulfanylhexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-2-sulfanylhexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 146676967) has the molecular formula C36H55N7O6S and a molecular weight of 713.95 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-2-sulfanylhexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-2-sulfanylhexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 146676967
• Molecular Formula: C36H55N7O6S
• Molecular Weight: 713.95 g/mol
• Exact Mass: 713.39
• IUPAC Name: (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-2-sulfanylhexan-3-yl]-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)C1CCCCC1)C(C)(C)C)[C@](O)(S)C(=O)NC1CC1
• InChI: InChI=1S/C36H55N7O6S/c1-5-10-26(36(49,50)34(48)39-23-15-16-23)40-32(46)28-24-14-9-13-22(24)20-43(28)33(47)29(35(2,3)4)42-31(45)27(21-11-7-6-8-12-21)41-30(44)25-19-37-17-18-38-25/h17-19,21-24,26-29,49-50H,5-16,20H2,1-4H3,(H,39,48)(H,40,46)(H,41,44)(H,42,45)/t22-,24-,26-,27-,28-,29+,36-/m0/s1
• InChIKey: HECVPABXDYBBCJ-BKQODCBJSA-N
• XLogP: 2.50
• TPSA: 182.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.95
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-2-sulfanylhexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-2-sulfanylhexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 146676967) is (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-2-sulfanylhexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-2-sulfanylhexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-2-sulfanylhexan-3-yl]-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)C1CCCCC1)C(C)(C)C)[C@](O)(S)C(=O)NC1CC1.

What is the InChIKey of (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-2-sulfanylhexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is HECVPABXDYBBCJ-BKQODCBJSA-N. The full InChI is InChI=1S/C36H55N7O6S/c1-5-10-26(36(49,50)34(48)39-23-15-16-23)40-32(46)28-24-14-9-13-22(24)20-43(28)33(47)29(35(2,3)4)42-31(45)27(21-11-7-6-8-12-21)41-30(44)25-19-37-17-18-38-25/h17-19,21-24,26-29,49-50H,5-16,20H2,1-4H3,(H,39,48)(H,40,46)(H,41,44)(H,42,45)/t22-,24-,26-,27-,28-,29+,36-/m0/s1.

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

(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-2-sulfanylhexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 713.95 g/mol, XLogP of 2.50, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-2-sulfanylhexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 146676967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).