(3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C32H52F2N6O7S — CID 59677859

About (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 59677859) has the molecular formula C32H52F2N6O7S and a molecular weight of 702.87 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 59677859
• Molecular Formula: C32H52F2N6O7S
• Molecular Weight: 702.87 g/mol
• Exact Mass: 702.36
• IUPAC Name: (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: C=CCNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C32H52F2N6O7S/c1-8-13-35-28(43)25(41)21(16-23(33)34)36-27(42)24-20-12-9-11-19(20)17-40(24)29(44)26(32(5,6)7)38-30(45)37-22(31(2,3)4)18-39-14-10-15-48(39,46)47/h8,19-24,26H,1,9-18H2,2-7H3,(H,35,43)(H,36,42)(H2,37,38,45)/t19-,20-,21-,22+,24-,26+/m0/s1
• InChIKey: CTRLMXHTONUWIH-HZTNNKKSSA-N
• XLogP: 1.79
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.87
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 59677859) is (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-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-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is C=CCNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is CTRLMXHTONUWIH-HZTNNKKSSA-N. The full InChI is InChI=1S/C32H52F2N6O7S/c1-8-13-35-28(43)25(41)21(16-23(33)34)36-27(42)24-20-12-9-11-19(20)17-40(24)29(44)26(32(5,6)7)38-30(45)37-22(31(2,3)4)18-39-14-10-15-48(39,46)47/h8,19-24,26H,1,9-18H2,2-7H3,(H,35,43)(H,36,42)(H2,37,38,45)/t19-,20-,21-,22+,24-,26+/m0/s1.

What are the key properties of (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 702.87 g/mol, XLogP of 1.79, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 59677859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).