(3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(1S)-2-(2-oxopiperidin-1-yl)-1-(1,2,3-trimethylcyclopropyl)ethyl]carbamoylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C36H56F2N6O6 — CID 70332277

About (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(1S)-2-(2-oxopiperidin-1-yl)-1-(1,2,3-trimethylcyclopropyl)ethyl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(1S)-2-(2-oxopiperidin-1-yl)-1-(1,2,3-trimethylcyclopropyl)ethyl]carbamoylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 70332277) has the molecular formula C36H56F2N6O6 and a molecular weight of 706.88 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)-3,3-dimethyl-2-[[(1S)-2-(2-oxopiperidin-1-yl)-1-(1,2,3-trimethylcyclopropyl)ethyl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(1S)-2-(2-oxopiperidin-1-yl)-1-(1,2,3-trimethylcyclopropyl)ethyl]carbamoylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 70332277
• Molecular Formula: C36H56F2N6O6
• Molecular Weight: 706.88 g/mol
• Exact Mass: 706.42
• IUPAC Name: (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(1S)-2-(2-oxopiperidin-1-yl)-1-(1,2,3-trimethylcyclopropyl)ethyl]carbamoylamino]butanoyl]-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](CN1CCCCC1=O)C1(C)C(C)C1C)C(C)(C)C
• InChI: InChI=1S/C36H56F2N6O6/c1-8-15-39-32(48)29(46)24(17-26(37)38)40-31(47)28-23-13-11-12-22(23)18-44(28)33(49)30(35(4,5)6)42-34(50)41-25(36(7)20(2)21(36)3)19-43-16-10-9-14-27(43)45/h8,20-26,28,30H,1,9-19H2,2-7H3,(H,39,48)(H,40,47)(H2,41,42,50)/t20?,21?,22-,23-,24-,25+,28-,30+,36?/m0/s1
• InChIKey: BHIJFIKUTJDXQW-HZNKTHJISA-N
• XLogP: 3.01
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.88
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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)-3,3-dimethyl-2-[[(1S)-2-(2-oxopiperidin-1-yl)-1-(1,2,3-trimethylcyclopropyl)ethyl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(1S)-2-(2-oxopiperidin-1-yl)-1-(1,2,3-trimethylcyclopropyl)ethyl]carbamoylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 70332277) is (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-3,3-dimethyl-2-[[(1S)-2-(2-oxopiperidin-1-yl)-1-(1,2,3-trimethylcyclopropyl)ethyl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(1S)-2-(2-oxopiperidin-1-yl)-1-(1,2,3-trimethylcyclopropyl)ethyl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(1S)-2-(2-oxopiperidin-1-yl)-1-(1,2,3-trimethylcyclopropyl)ethyl]carbamoylamino]butanoyl]-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](CN1CCCCC1=O)C1(C)C(C)C1C)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)-3,3-dimethyl-2-[[(1S)-2-(2-oxopiperidin-1-yl)-1-(1,2,3-trimethylcyclopropyl)ethyl]carbamoylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is BHIJFIKUTJDXQW-HZNKTHJISA-N. The full InChI is InChI=1S/C36H56F2N6O6/c1-8-15-39-32(48)29(46)24(17-26(37)38)40-31(47)28-23-13-11-12-22(23)18-44(28)33(49)30(35(4,5)6)42-34(50)41-25(36(7)20(2)21(36)3)19-43-16-10-9-14-27(43)45/h8,20-26,28,30H,1,9-19H2,2-7H3,(H,39,48)(H,40,47)(H2,41,42,50)/t20?,21?,22-,23-,24-,25+,28-,30+,36?/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)-3,3-dimethyl-2-[[(1S)-2-(2-oxopiperidin-1-yl)-1-(1,2,3-trimethylcyclopropyl)ethyl]carbamoylamino]butanoyl]-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)-3,3-dimethyl-2-[[(1S)-2-(2-oxopiperidin-1-yl)-1-(1,2,3-trimethylcyclopropyl)ethyl]carbamoylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 706.88 g/mol, XLogP of 3.01, 14 rotatable bonds, 4 hydrogen bond donors, and 6 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)-3,3-dimethyl-2-[[(1S)-2-(2-oxopiperidin-1-yl)-1-(1,2,3-trimethylcyclopropyl)ethyl]carbamoylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 70332277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).