1-[1-(tert-butylsulfonylmethyl)cyclohexyl]-3-[(2S)-1-[(1R,2S)-2-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea

C38H59N3O7S — CID 161339302

About 1-[1-(tert-butylsulfonylmethyl)cyclohexyl]-3-[(2S)-1-[(1R,2S)-2-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea

1-[1-(tert-butylsulfonylmethyl)cyclohexyl]-3-[(2S)-1-[(1R,2S)-2-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (PubChem CID 161339302) has the molecular formula C38H59N3O7S and a molecular weight of 701.97 g/mol. Its IUPAC name is 1-[1-(tert-butylsulfonylmethyl)cyclohexyl]-3-[(2S)-1-[(1R,2S)-2-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[1-(tert-butylsulfonylmethyl)cyclohexyl]-3-[(2S)-1-[(1R,2S)-2-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
• PubChem CID: 161339302
• Molecular Formula: C38H59N3O7S
• Molecular Weight: 701.97 g/mol
• Exact Mass: 701.41
• IUPAC Name: 1-[1-(tert-butylsulfonylmethyl)cyclohexyl]-3-[(2S)-1-[(1R,2S)-2-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
• SMILES: C#CCCC(CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)CCC=C
• InChI: InChI=1S/C38H59N3O7S/c1-11-13-18-25(31(44)27(42)19-14-12-2)22-28(43)30-29-26(37(29,9)10)23-41(30)33(45)32(35(3,4)5)39-34(46)40-38(20-16-15-17-21-38)24-49(47,48)36(6,7)8/h1,12,25-26,29-30,32H,2,13-24H2,3-10H3,(H2,39,40,46)/t25?,26?,29-,30+,32+/m0/s1
• InChIKey: PZHFATZFWUMZPR-ALYNZYDISA-N
• XLogP: 5.19
• TPSA: 146.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.97
LogP ≤ 5	5.19
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(tert-butylsulfonylmethyl)cyclohexyl]-3-[(2S)-1-[(1R,2S)-2-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?

The IUPAC name of 1-[1-(tert-butylsulfonylmethyl)cyclohexyl]-3-[(2S)-1-[(1R,2S)-2-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (CID 161339302) is 1-[1-(tert-butylsulfonylmethyl)cyclohexyl]-3-[(2S)-1-[(1R,2S)-2-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea.

What is the SMILES notation for 1-[1-(tert-butylsulfonylmethyl)cyclohexyl]-3-[(2S)-1-[(1R,2S)-2-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?

The canonical SMILES for 1-[1-(tert-butylsulfonylmethyl)cyclohexyl]-3-[(2S)-1-[(1R,2S)-2-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea is C#CCCC(CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)CCC=C.

What is the InChIKey of 1-[1-(tert-butylsulfonylmethyl)cyclohexyl]-3-[(2S)-1-[(1R,2S)-2-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?

The InChIKey is PZHFATZFWUMZPR-ALYNZYDISA-N. The full InChI is InChI=1S/C38H59N3O7S/c1-11-13-18-25(31(44)27(42)19-14-12-2)22-28(43)30-29-26(37(29,9)10)23-41(30)33(45)32(35(3,4)5)39-34(46)40-38(20-16-15-17-21-38)24-49(47,48)36(6,7)8/h1,12,25-26,29-30,32H,2,13-24H2,3-10H3,(H2,39,40,46)/t25?,26?,29-,30+,32+/m0/s1.

What are the key properties of 1-[1-(tert-butylsulfonylmethyl)cyclohexyl]-3-[(2S)-1-[(1R,2S)-2-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?

1-[1-(tert-butylsulfonylmethyl)cyclohexyl]-3-[(2S)-1-[(1R,2S)-2-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea has a molecular weight of 701.97 g/mol, XLogP of 5.19, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(tert-butylsulfonylmethyl)cyclohexyl]-3-[(2S)-1-[(1R,2S)-2-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 161339302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).