1-[(2S)-1-[(1R,2S,5S)-2-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]urea

C35H58N4O7S — CID 159507754

About 1-[(2S)-1-[(1R,2S,5S)-2-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]urea

1-[(2S)-1-[(1R,2S,5S)-2-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]urea (PubChem CID 159507754) has the molecular formula C35H58N4O7S and a molecular weight of 678.94 g/mol. Its IUPAC name is 1-[(2S)-1-[(1R,2S,5S)-2-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-1-[(1R,2S,5S)-2-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]urea
• PubChem CID: 159507754
• Molecular Formula: C35H58N4O7S
• Molecular Weight: 678.94 g/mol
• Exact Mass: 678.40
• IUPAC Name: 1-[(2S)-1-[(1R,2S,5S)-2-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]urea
• SMILES: C=CCCC(=O)C(=O)C(CCCC)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C35H58N4O7S/c1-10-12-15-23(30(42)26(40)16-13-11-2)19-27(41)29-28-24(35(28,8)9)20-39(29)32(43)31(34(5,6)7)37-33(44)36-25(22(3)4)21-38-17-14-18-47(38,45)46/h11,22-25,28-29,31H,2,10,12-21H2,1,3-9H3,(H2,36,37,44)/t23?,24-,25+,28-,29+,31+/m0/s1
• InChIKey: MAFCXOMWPGFHOL-DNHCJXGASA-N
• XLogP: 4.11
• TPSA: 150.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.94
LogP ≤ 5	4.11
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-[(1R,2S,5S)-2-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]urea?

The IUPAC name of 1-[(2S)-1-[(1R,2S,5S)-2-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]urea (CID 159507754) is 1-[(2S)-1-[(1R,2S,5S)-2-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]urea.

What is the SMILES notation for 1-[(2S)-1-[(1R,2S,5S)-2-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]urea?

The canonical SMILES for 1-[(2S)-1-[(1R,2S,5S)-2-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]urea is C=CCCC(=O)C(=O)C(CCCC)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)C)C(C)(C)C)C2(C)C.

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

The InChIKey is MAFCXOMWPGFHOL-DNHCJXGASA-N. The full InChI is InChI=1S/C35H58N4O7S/c1-10-12-15-23(30(42)26(40)16-13-11-2)19-27(41)29-28-24(35(28,8)9)20-39(29)32(43)31(34(5,6)7)37-33(44)36-25(22(3)4)21-38-17-14-18-47(38,45)46/h11,22-25,28-29,31H,2,10,12-21H2,1,3-9H3,(H2,36,37,44)/t23?,24-,25+,28-,29+,31+/m0/s1.

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

1-[(2S)-1-[(1R,2S,5S)-2-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]urea has a molecular weight of 678.94 g/mol, XLogP of 4.11, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[(1R,2S,5S)-2-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]urea is sourced from PubChem (CID 159507754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).