(3S,3aS,6aR)-2-[(2S)-2-(3,3-difluorocyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C24H31F5N4O5 — CID 167338815

About (3S,3aS,6aR)-2-[(2S)-2-(3,3-difluorocyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-[(2S)-2-(3,3-difluorocyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 167338815) has the molecular formula C24H31F5N4O5 and a molecular weight of 550.53 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-(3,3-difluorocyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-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-(3,3-difluorocyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 167338815
• Molecular Formula: C24H31F5N4O5
• Molecular Weight: 550.53 g/mol
• Exact Mass: 550.22
• IUPAC Name: (3S,3aS,6aR)-2-[(2S)-2-(3,3-difluorocyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC(F)(F)C1
• InChI: InChI=1S/C24H31F5N4O5/c25-23(26)8-14(9-23)17(32-22(38)24(27,28)29)21(37)33-10-13-3-1-5-16(13)18(33)20(36)31-15(11-34)7-12-4-2-6-30-19(12)35/h11-18H,1-10H2,(H,30,35)(H,31,36)(H,32,38)/t12-,13-,15-,16-,17-,18-/m0/s1
• InChIKey: ATCBXECRVIYOCY-AQUPFRKGSA-N
• XLogP: 1.31
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.53
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-(3,3-difluorocyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-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-(3,3-difluorocyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 167338815) is (3S,3aS,6aR)-2-[(2S)-2-(3,3-difluorocyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-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-(3,3-difluorocyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-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-(3,3-difluorocyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC(F)(F)C1.

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

The InChIKey is ATCBXECRVIYOCY-AQUPFRKGSA-N. The full InChI is InChI=1S/C24H31F5N4O5/c25-23(26)8-14(9-23)17(32-22(38)24(27,28)29)21(37)33-10-13-3-1-5-16(13)18(33)20(36)31-15(11-34)7-12-4-2-6-30-19(12)35/h11-18H,1-10H2,(H,30,35)(H,31,36)(H,32,38)/t12-,13-,15-,16-,17-,18-/m0/s1.

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

(3S,3aS,6aR)-2-[(2S)-2-(3,3-difluorocyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 550.53 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-[(2S)-2-(3,3-difluorocyclobutyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 167338815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).