(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S,3S)-4-(cyclopentylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C31H46F3N5O6S — CID 167530923

About (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S,3S)-4-(cyclopentylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S,3S)-4-(cyclopentylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 167530923) has the molecular formula C31H46F3N5O6S and a molecular weight of 673.80 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S,3S)-4-(cyclopentylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S,3S)-4-(cyclopentylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 167530923
• Molecular Formula: C31H46F3N5O6S
• Molecular Weight: 673.80 g/mol
• Exact Mass: 673.31
• IUPAC Name: (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S,3S)-4-(cyclopentylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CCCCC1)[C@](O)(S)C(=O)NC1CCCC1
• InChI: InChI=1S/C31H46F3N5O6S/c32-31(33,34)29(44)38-23(17-7-2-1-3-8-17)27(42)39-16-19-9-6-12-21(19)24(39)26(41)37-22(15-18-13-14-35-25(18)40)30(45,46)28(43)36-20-10-4-5-11-20/h17-24,45-46H,1-16H2,(H,35,40)(H,36,43)(H,37,41)(H,38,44)/t18-,19-,21-,22-,23-,24-,30-/m0/s1
• InChIKey: QQLLFQOCCCOIEK-XFMXUIMYSA-N
• XLogP: 1.93
• TPSA: 156.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.80
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S,3S)-4-(cyclopentylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S,3S)-4-(cyclopentylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 167530923) is (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S,3S)-4-(cyclopentylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-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-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S,3S)-4-(cyclopentylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S,3S)-4-(cyclopentylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CCCCC1)[C@](O)(S)C(=O)NC1CCCC1.

What is the InChIKey of (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S,3S)-4-(cyclopentylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is QQLLFQOCCCOIEK-XFMXUIMYSA-N. The full InChI is InChI=1S/C31H46F3N5O6S/c32-31(33,34)29(44)38-23(17-7-2-1-3-8-17)27(42)39-16-19-9-6-12-21(19)24(39)26(41)37-22(15-18-13-14-35-25(18)40)30(45,46)28(43)36-20-10-4-5-11-20/h17-24,45-46H,1-16H2,(H,35,40)(H,36,43)(H,37,41)(H,38,44)/t18-,19-,21-,22-,23-,24-,30-/m0/s1.

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

(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S,3S)-4-(cyclopentylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 673.80 g/mol, XLogP of 1.93, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S,3S)-4-(cyclopentylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-3-sulfanylbutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 167530923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).