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

C32H55F2N7O6S — CID 70318267

About (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-[dimethylsulfinamoyl(methyl)amino]-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-[dimethylsulfinamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 70318267) has the molecular formula C32H55F2N7O6S and a molecular weight of 703.90 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-[dimethylsulfinamoyl(methyl)amino]-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-[dimethylsulfinamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 70318267
• Molecular Formula: C32H55F2N7O6S
• Molecular Weight: 703.90 g/mol
• Exact Mass: 703.39
• 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-[dimethylsulfinamoyl(methyl)amino]-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](CN(C)S(=O)N(C)C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C32H55F2N7O6S/c1-11-15-35-28(44)25(42)21(16-23(33)34)36-27(43)24-20-14-12-13-19(20)17-41(24)29(45)26(32(5,6)7)38-30(46)37-22(31(2,3)4)18-40(10)48(47)39(8)9/h11,19-24,26H,1,12-18H2,2-10H3,(H,35,44)(H,36,43)(H2,37,38,46)/t19-,20-,21-,22+,24-,26+,48?/m0/s1
• InChIKey: IGJIHPFCTQDCKK-BWANOFPNSA-N
• XLogP: 1.83
• TPSA: 160.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.90
LogP ≤ 5	1.83
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)-2-[[(2S)-1-[dimethylsulfinamoyl(methyl)amino]-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-[dimethylsulfinamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 70318267) is (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-[dimethylsulfinamoyl(methyl)amino]-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-[dimethylsulfinamoyl(methyl)amino]-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-[dimethylsulfinamoyl(methyl)amino]-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](CN(C)S(=O)N(C)C)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-[dimethylsulfinamoyl(methyl)amino]-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 IGJIHPFCTQDCKK-BWANOFPNSA-N. The full InChI is InChI=1S/C32H55F2N7O6S/c1-11-15-35-28(44)25(42)21(16-23(33)34)36-27(43)24-20-14-12-13-19(20)17-41(24)29(45)26(32(5,6)7)38-30(46)37-22(31(2,3)4)18-40(10)48(47)39(8)9/h11,19-24,26H,1,12-18H2,2-10H3,(H,35,44)(H,36,43)(H2,37,38,46)/t19-,20-,21-,22+,24-,26+,48?/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-[dimethylsulfinamoyl(methyl)amino]-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-[dimethylsulfinamoyl(methyl)amino]-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 703.90 g/mol, XLogP of 1.83, 15 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)-2-[[(2S)-1-[dimethylsulfinamoyl(methyl)amino]-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 70318267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).