1-[1-(3,3-dimethyl-2-oxobutyl)cyclohexyl]-3-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea

C38H61N3O6 — CID 161341425

About 1-[1-(3,3-dimethyl-2-oxobutyl)cyclohexyl]-3-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea

1-[1-(3,3-dimethyl-2-oxobutyl)cyclohexyl]-3-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (PubChem CID 161341425) has the molecular formula C38H61N3O6 and a molecular weight of 655.92 g/mol. Its IUPAC name is 1-[1-(3,3-dimethyl-2-oxobutyl)cyclohexyl]-3-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-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-(3,3-dimethyl-2-oxobutyl)cyclohexyl]-3-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
• PubChem CID: 161341425
• Molecular Formula: C38H61N3O6
• Molecular Weight: 655.92 g/mol
• Exact Mass: 655.46
• IUPAC Name: 1-[1-(3,3-dimethyl-2-oxobutyl)cyclohexyl]-3-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
• SMILES: C=CCCC(=O)C(=O)C(CCC)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CC(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C38H61N3O6/c1-11-13-18-26(42)31(45)24(17-12-2)21-27(43)30-29-25(37(29,9)10)23-41(30)33(46)32(36(6,7)8)39-34(47)40-38(19-15-14-16-20-38)22-28(44)35(3,4)5/h11,24-25,29-30,32H,1,12-23H2,2-10H3,(H2,39,40,47)/t24?,25-,29-,30+,32+/m0/s1
• InChIKey: VMSGUFRUYREUMJ-DEISBQAWSA-N
• XLogP: 6.37
• TPSA: 129.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.92
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[1-(3,3-dimethyl-2-oxobutyl)cyclohexyl]-3-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-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-(3,3-dimethyl-2-oxobutyl)cyclohexyl]-3-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (CID 161341425) is 1-[1-(3,3-dimethyl-2-oxobutyl)cyclohexyl]-3-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-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-(3,3-dimethyl-2-oxobutyl)cyclohexyl]-3-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-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-(3,3-dimethyl-2-oxobutyl)cyclohexyl]-3-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea is C=CCCC(=O)C(=O)C(CCC)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CC(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C.

What is the InChIKey of 1-[1-(3,3-dimethyl-2-oxobutyl)cyclohexyl]-3-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?

The InChIKey is VMSGUFRUYREUMJ-DEISBQAWSA-N. The full InChI is InChI=1S/C38H61N3O6/c1-11-13-18-26(42)31(45)24(17-12-2)21-27(43)30-29-25(37(29,9)10)23-41(30)33(46)32(36(6,7)8)39-34(47)40-38(19-15-14-16-20-38)22-28(44)35(3,4)5/h11,24-25,29-30,32H,1,12-23H2,2-10H3,(H2,39,40,47)/t24?,25-,29-,30+,32+/m0/s1.

What are the key properties of 1-[1-(3,3-dimethyl-2-oxobutyl)cyclohexyl]-3-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?

1-[1-(3,3-dimethyl-2-oxobutyl)cyclohexyl]-3-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-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 655.92 g/mol, XLogP of 6.37, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,3-dimethyl-2-oxobutyl)cyclohexyl]-3-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-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 161341425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).