1-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea

C38H62N4O7S — CID 158385861

About 1-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea

1-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea (PubChem CID 158385861) has the molecular formula C38H62N4O7S and a molecular weight of 719.00 g/mol. Its IUPAC name is 1-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea
• PubChem CID: 158385861
• Molecular Formula: C38H62N4O7S
• Molecular Weight: 719.00 g/mol
• Exact Mass: 718.43
• IUPAC Name: 1-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]-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)C(C)(C)C)CC1CCC1
• InChI: InChI=1S/C38H62N4O7S/c1-10-11-15-28(43)32(45)25(20-24-13-12-14-24)21-29(44)31-26-16-17-38(18-19-38)27(26)22-42(31)34(46)33(37(5,6)7)40-35(47)39-30(36(2,3)4)23-41(8)50(9,48)49/h10,24-27,30-31,33H,1,11-23H2,2-9H3,(H2,39,40,47)/t25?,26-,27-,30+,31-,33+/m0/s1
• InChIKey: GWJDYTUUTYSZKV-AOYGSVDASA-N
• XLogP: 4.89
• TPSA: 150.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.00
LogP ≤ 5	4.89
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-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea?

The IUPAC name of 1-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea (CID 158385861) is 1-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea.

What is the SMILES notation for 1-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea?

The canonical SMILES for 1-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]-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)C(C)(C)C)CC1CCC1.

What is the InChIKey of 1-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea?

The InChIKey is GWJDYTUUTYSZKV-AOYGSVDASA-N. The full InChI is InChI=1S/C38H62N4O7S/c1-10-11-15-28(43)32(45)25(20-24-13-12-14-24)21-29(44)31-26-16-17-38(18-19-38)27(26)22-42(31)34(46)33(37(5,6)7)40-35(47)39-30(36(2,3)4)23-41(8)50(9,48)49/h10,24-27,30-31,33H,1,11-23H2,2-9H3,(H2,39,40,47)/t25?,26-,27-,30+,31-,33+/m0/s1.

What are the key properties of 1-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea?

1-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea has a molecular weight of 719.00 g/mol, XLogP of 4.89, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea is sourced from PubChem (CID 158385861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).