(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C32H55N7O7S — CID 148615737

About (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 148615737) has the molecular formula C32H55N7O7S and a molecular weight of 681.90 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 148615737
• Molecular Formula: C32H55N7O7S
• Molecular Weight: 681.90 g/mol
• Exact Mass: 681.39
• IUPAC Name: (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: C=CCNC(=O)C(=O)CNC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)N(C)C)C(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C32H55N7O7S/c1-8-17-33-28(41)24(40)18-34-29(42)27-23-16-12-15-22(23)19-39(27)30(43)26(21-13-10-9-11-14-21)36-31(44)35-25(32(2,3)4)20-38(7)47(45,46)37(5)6/h8,21-23,25-27H,1,9-20H2,2-7H3,(H,33,41)(H,34,42)(H2,35,36,44)/t22-,23-,25+,26-,27-/m0/s1
• InChIKey: NFGODJCWPSQNFE-UJTNNZJDSA-N
• XLogP: 1.00
• TPSA: 177.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.90
LogP ≤ 5	1.00
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-cyclohexyl-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 148615737) is (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-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-cyclohexyl-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is C=CCNC(=O)C(=O)CNC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)N(C)C)C(C)(C)C)C1CCCCC1.

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

The InChIKey is NFGODJCWPSQNFE-UJTNNZJDSA-N. The full InChI is InChI=1S/C32H55N7O7S/c1-8-17-33-28(41)24(40)18-34-29(42)27-23-16-12-15-22(23)19-39(27)30(43)26(21-13-10-9-11-14-21)36-31(44)35-25(32(2,3)4)20-38(7)47(45,46)37(5)6/h8,21-23,25-27H,1,9-20H2,2-7H3,(H,33,41)(H,34,42)(H2,35,36,44)/t22-,23-,25+,26-,27-/m0/s1.

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

(3S,3aS,6aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 681.90 g/mol, XLogP of 1.00, 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-cyclohexyl-2-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[2,3-dioxo-3-(prop-2-enylamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 148615737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).