(3S,3aS,6aS)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide

C39H64N6O7S — CID 58793685

About (3S,3aS,6aS)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide

(3S,3aS,6aS)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide (PubChem CID 58793685) has the molecular formula C39H64N6O7S and a molecular weight of 761.04 g/mol. Its IUPAC name is (3S,3aS,6aS)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aS)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
• PubChem CID: 58793685
• Molecular Formula: C39H64N6O7S
• Molecular Weight: 761.04 g/mol
• Exact Mass: 760.46
• IUPAC Name: (3S,3aS,6aS)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC1CCC1)NC(=O)[C@@H]1[C@H]2CCC3(CC3)[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C39H64N6O7S/c1-7-22-40-35(48)33(46)29(17-16-25-12-11-13-25)41-34(47)32-27-18-19-39(20-21-39)28(27)23-45(32)36(49)31(26-14-9-8-10-15-26)43-37(50)42-30(38(2,3)4)24-44(5)53(6,51)52/h7,25-32H,1,8-24H2,2-6H3,(H,40,48)(H,41,47)(H2,42,43,50)/t27-,28-,29?,30+,31-,32-/m0/s1
• InChIKey: IGXPGENAXFBFGC-WENLHTQZSA-N
• XLogP: 3.49
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.04
LogP ≤ 5	3.49
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,6aS)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide?

The IUPAC name of (3S,3aS,6aS)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide (CID 58793685) is (3S,3aS,6aS)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aS)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide?

The canonical SMILES for (3S,3aS,6aS)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide is C=CCNC(=O)C(=O)C(CCC1CCC1)NC(=O)[C@@H]1[C@H]2CCC3(CC3)[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C1CCCCC1.

What is the InChIKey of (3S,3aS,6aS)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide?

The InChIKey is IGXPGENAXFBFGC-WENLHTQZSA-N. The full InChI is InChI=1S/C39H64N6O7S/c1-7-22-40-35(48)33(46)29(17-16-25-12-11-13-25)41-34(47)32-27-18-19-39(20-21-39)28(27)23-45(32)36(49)31(26-14-9-8-10-15-26)43-37(50)42-30(38(2,3)4)24-44(5)53(6,51)52/h7,25-32H,1,8-24H2,2-6H3,(H,40,48)(H,41,47)(H2,42,43,50)/t27-,28-,29?,30+,31-,32-/m0/s1.

What are the key properties of (3S,3aS,6aS)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide?

(3S,3aS,6aS)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide has a molecular weight of 761.04 g/mol, XLogP of 3.49, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aS)-N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]acetyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide is sourced from PubChem (CID 58793685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).