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)-3,3-dimethylbutan-2-yl]urea

C36H60N4O7S — CID 159903885

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)-3,3-dimethylbutan-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)-3,3-dimethylbutan-2-yl]urea (PubChem CID 159903885) has the molecular formula C36H60N4O7S and a molecular weight of 692.96 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)-3,3-dimethylbutan-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)-3,3-dimethylbutan-2-yl]urea
• PubChem CID: 159903885
• Molecular Formula: C36H60N4O7S
• Molecular Weight: 692.96 g/mol
• Exact Mass: 692.42
• 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)-3,3-dimethylbutan-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)C)C2(C)C
• InChI: InChI=1S/C36H60N4O7S/c1-11-13-16-23(30(43)25(41)17-14-12-2)20-26(42)29-28-24(36(28,9)10)21-40(29)32(44)31(35(6,7)8)38-33(45)37-27(34(3,4)5)22-39-18-15-19-48(39,46)47/h12,23-24,27-29,31H,2,11,13-22H2,1,3-10H3,(H2,37,38,45)/t23?,24-,27+,28-,29+,31+/m0/s1
• InChIKey: NWHTYHGEVHSJHZ-BLYBZAFGSA-N
• XLogP: 4.50
• TPSA: 150.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.96
LogP ≤ 5	4.50
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)-3,3-dimethylbutan-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)-3,3-dimethylbutan-2-yl]urea (CID 159903885) 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)-3,3-dimethylbutan-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)-3,3-dimethylbutan-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)-3,3-dimethylbutan-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)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)-3,3-dimethylbutan-2-yl]urea?

The InChIKey is NWHTYHGEVHSJHZ-BLYBZAFGSA-N. The full InChI is InChI=1S/C36H60N4O7S/c1-11-13-16-23(30(43)25(41)17-14-12-2)20-26(42)29-28-24(36(28,9)10)21-40(29)32(44)31(35(6,7)8)38-33(45)37-27(34(3,4)5)22-39-18-15-19-48(39,46)47/h12,23-24,27-29,31H,2,11,13-22H2,1,3-10H3,(H2,37,38,45)/t23?,24-,27+,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)-3,3-dimethylbutan-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)-3,3-dimethylbutan-2-yl]urea has a molecular weight of 692.96 g/mol, XLogP of 4.50, 16 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)-3,3-dimethylbutan-2-yl]urea is sourced from PubChem (CID 159903885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).