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

C34H58F2N6O7S — CID 59677705

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

(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 59677705) has the molecular formula C34H58F2N6O7S and a molecular weight of 732.94 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 59677705
• Molecular Formula: C34H58F2N6O7S
• Molecular Weight: 732.94 g/mol
• Exact Mass: 732.41
• IUPAC Name: (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-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)(=O)C(C)(C)C)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C34H58F2N6O7S/c1-12-16-37-29(45)26(43)22(17-24(35)36)38-28(44)25-21-15-13-14-20(21)18-42(25)30(46)27(33(5,6)7)40-31(47)39-23(32(2,3)4)19-41(11)50(48,49)34(8,9)10/h12,20-25,27H,1,13-19H2,2-11H3,(H,37,45)(H,38,44)(H2,39,40,47)/t20-,21-,22-,23+,25-,27+/m0/s1
• InChIKey: AESHGFRFCVHSRJ-XECAQYEZSA-N
• XLogP: 2.81
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.94
LogP ≤ 5	2.81
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)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 59677705) is (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-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-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-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)(=O)C(C)(C)C)C(C)(C)C)C(C)(C)C.

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

The InChIKey is AESHGFRFCVHSRJ-XECAQYEZSA-N. The full InChI is InChI=1S/C34H58F2N6O7S/c1-12-16-37-29(45)26(43)22(17-24(35)36)38-28(44)25-21-15-13-14-20(21)18-42(25)30(46)27(33(5,6)7)40-31(47)39-23(32(2,3)4)19-41(11)50(48,49)34(8,9)10/h12,20-25,27H,1,13-19H2,2-11H3,(H,37,45)(H,38,44)(H2,39,40,47)/t20-,21-,22-,23+,25-,27+/m0/s1.

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

(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 732.94 g/mol, XLogP of 2.81, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 59677705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).