1-[(1S)-2-[(3S,3aS,6aS)-3-[3-(cyclobutylmethyl)-4,5-dioxonon-8-enoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea

C40H64N4O7S — CID 158722090

About 1-[(1S)-2-[(3S,3aS,6aS)-3-[3-(cyclobutylmethyl)-4,5-dioxonon-8-enoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea

1-[(1S)-2-[(3S,3aS,6aS)-3-[3-(cyclobutylmethyl)-4,5-dioxonon-8-enoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea (PubChem CID 158722090) has the molecular formula C40H64N4O7S and a molecular weight of 745.04 g/mol. Its IUPAC name is 1-[(1S)-2-[(3S,3aS,6aS)-3-[3-(cyclobutylmethyl)-4,5-dioxonon-8-enoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-1-cyclohexyl-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-(cyclobutylmethyl)-4,5-dioxonon-8-enoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea
• PubChem CID: 158722090
• Molecular Formula: C40H64N4O7S
• Molecular Weight: 745.04 g/mol
• Exact Mass: 744.45
• IUPAC Name: 1-[(1S)-2-[(3S,3aS,6aS)-3-[3-(cyclobutylmethyl)-4,5-dioxonon-8-enoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea
• SMILES: C=CCCC(=O)C(=O)C(CC(=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)CC1CCC1
• InChI: InChI=1S/C40H64N4O7S/c1-7-8-17-31(45)36(47)28(22-26-13-12-14-26)23-32(46)35-29-18-19-40(20-21-40)30(29)24-44(35)37(48)34(27-15-10-9-11-16-27)42-38(49)41-33(39(2,3)4)25-43(5)52(6,50)51/h7,26-30,33-35H,1,8-25H2,2-6H3,(H2,41,42,49)/t28?,29-,30-,33+,34-,35-/m0/s1
• InChIKey: IKAUTFBMORBCQX-IBGUVYIQSA-N
• XLogP: 5.43
• TPSA: 150.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.04
LogP ≤ 5	5.43
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-(cyclobutylmethyl)-4,5-dioxonon-8-enoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-1-cyclohexyl-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-(cyclobutylmethyl)-4,5-dioxonon-8-enoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea (CID 158722090) is 1-[(1S)-2-[(3S,3aS,6aS)-3-[3-(cyclobutylmethyl)-4,5-dioxonon-8-enoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-1-cyclohexyl-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-(cyclobutylmethyl)-4,5-dioxonon-8-enoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-1-cyclohexyl-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-(cyclobutylmethyl)-4,5-dioxonon-8-enoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea is C=CCCC(=O)C(=O)C(CC(=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)CC1CCC1.

What is the InChIKey of 1-[(1S)-2-[(3S,3aS,6aS)-3-[3-(cyclobutylmethyl)-4,5-dioxonon-8-enoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea?

The InChIKey is IKAUTFBMORBCQX-IBGUVYIQSA-N. The full InChI is InChI=1S/C40H64N4O7S/c1-7-8-17-31(45)36(47)28(22-26-13-12-14-26)23-32(46)35-29-18-19-40(20-21-40)30(29)24-44(35)37(48)34(27-15-10-9-11-16-27)42-38(49)41-33(39(2,3)4)25-43(5)52(6,50)51/h7,26-30,33-35H,1,8-25H2,2-6H3,(H2,41,42,49)/t28?,29-,30-,33+,34-,35-/m0/s1.

What are the key properties of 1-[(1S)-2-[(3S,3aS,6aS)-3-[3-(cyclobutylmethyl)-4,5-dioxonon-8-enoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea?

1-[(1S)-2-[(3S,3aS,6aS)-3-[3-(cyclobutylmethyl)-4,5-dioxonon-8-enoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea has a molecular weight of 745.04 g/mol, XLogP of 5.43, 17 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-(cyclobutylmethyl)-4,5-dioxonon-8-enoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-2-yl]-1-cyclohexyl-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea is sourced from PubChem (CID 158722090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).