1-[(1S)-2-[(3S,3aS,6aS)-3-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea

C40H68N4O7S — CID 161396328

About 1-[(1S)-2-[(3S,3aS,6aS)-3-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea

1-[(1S)-2-[(3S,3aS,6aS)-3-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea (PubChem CID 161396328) has the molecular formula C40H68N4O7S and a molecular weight of 749.07 g/mol. Its IUPAC name is 1-[(1S)-2-[(3S,3aS,6aS)-3-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-2-[(3S,3aS,6aS)-3-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea
• PubChem CID: 161396328
• Molecular Formula: C40H68N4O7S
• Molecular Weight: 749.07 g/mol
• Exact Mass: 748.48
• IUPAC Name: 1-[(1S)-2-[(3S,3aS,6aS)-3-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea
• SMILES: C=CCCC(=O)C(=O)C(CCCC)CC(=O)[C@@H]1[C@H]2CCC(C)(C)[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C1(C)CCCCC1
• InChI: InChI=1S/C40H68N4O7S/c1-11-13-18-27(34(47)30(45)19-14-12-2)24-31(46)33-28-20-23-39(6,7)29(28)25-44(33)36(48)35(40(8)21-16-15-17-22-40)42-37(49)41-32(38(3,4)5)26-43(9)52(10,50)51/h12,27-29,32-33,35H,2,11,13-26H2,1,3-10H3,(H2,41,42,49)/t27?,28-,29-,32+,33-,35+/m0/s1
• InChIKey: VTQLRGSXHMVJRW-YFLTXBAFSA-N
• XLogP: 6.06
• TPSA: 150.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.07
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-[(3S,3aS,6aS)-3-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea?

The IUPAC name of 1-[(1S)-2-[(3S,3aS,6aS)-3-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea (CID 161396328) is 1-[(1S)-2-[(3S,3aS,6aS)-3-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea.

What is the SMILES notation for 1-[(1S)-2-[(3S,3aS,6aS)-3-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea?

The canonical SMILES for 1-[(1S)-2-[(3S,3aS,6aS)-3-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea is C=CCCC(=O)C(=O)C(CCCC)CC(=O)[C@@H]1[C@H]2CCC(C)(C)[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C1(C)CCCCC1.

What is the InChIKey of 1-[(1S)-2-[(3S,3aS,6aS)-3-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea?

The InChIKey is VTQLRGSXHMVJRW-YFLTXBAFSA-N. The full InChI is InChI=1S/C40H68N4O7S/c1-11-13-18-27(34(47)30(45)19-14-12-2)24-31(46)33-28-20-23-39(6,7)29(28)25-44(33)36(48)35(40(8)21-16-15-17-22-40)42-37(49)41-32(38(3,4)5)26-43(9)52(10,50)51/h12,27-29,32-33,35H,2,11,13-26H2,1,3-10H3,(H2,41,42,49)/t27?,28-,29-,32+,33-,35+/m0/s1.

What are the key properties of 1-[(1S)-2-[(3S,3aS,6aS)-3-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea?

1-[(1S)-2-[(3S,3aS,6aS)-3-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea has a molecular weight of 749.07 g/mol, XLogP of 6.06, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-2-[(3S,3aS,6aS)-3-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea is sourced from PubChem (CID 161396328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).