1-[(2S)-1-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-4,5-dioxodec-9-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(methylsulfonylmethyl)cyclohexyl]urea

C36H57N3O7S — CID 159431899

About 1-[(2S)-1-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-4,5-dioxodec-9-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(methylsulfonylmethyl)cyclohexyl]urea

1-[(2S)-1-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-4,5-dioxodec-9-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(methylsulfonylmethyl)cyclohexyl]urea (PubChem CID 159431899) has the molecular formula C36H57N3O7S and a molecular weight of 675.93 g/mol. Its IUPAC name is 1-[(2S)-1-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-4,5-dioxodec-9-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(methylsulfonylmethyl)cyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-1-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-4,5-dioxodec-9-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(methylsulfonylmethyl)cyclohexyl]urea
• PubChem CID: 159431899
• Molecular Formula: C36H57N3O7S
• Molecular Weight: 675.93 g/mol
• Exact Mass: 675.39
• IUPAC Name: 1-[(2S)-1-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-4,5-dioxodec-9-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(methylsulfonylmethyl)cyclohexyl]urea
• SMILES: C=CCCCC(=O)C(=O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(C)(C)C)C2(C)C)CC1CC1
• InChI: InChI=1S/C36H57N3O7S/c1-8-9-11-14-26(40)30(42)24(19-23-15-16-23)20-27(41)29-28-25(35(28,5)6)21-39(29)32(43)31(34(2,3)4)37-33(44)38-36(22-47(7,45)46)17-12-10-13-18-36/h8,23-25,28-29,31H,1,9-22H2,2-7H3,(H2,37,38,44)/t24?,25-,28-,29+,31+/m0/s1
• InChIKey: LRBXONFJVKKAQO-COERYOALSA-N
• XLogP: 4.80
• TPSA: 146.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.93
LogP ≤ 5	4.80
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': 'Aliphatic_long_chain', '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-(cyclopropylmethyl)-4,5-dioxodec-9-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(methylsulfonylmethyl)cyclohexyl]urea?

The IUPAC name of 1-[(2S)-1-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-4,5-dioxodec-9-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(methylsulfonylmethyl)cyclohexyl]urea (CID 159431899) is 1-[(2S)-1-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-4,5-dioxodec-9-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(methylsulfonylmethyl)cyclohexyl]urea.

What is the SMILES notation for 1-[(2S)-1-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-4,5-dioxodec-9-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(methylsulfonylmethyl)cyclohexyl]urea?

The canonical SMILES for 1-[(2S)-1-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-4,5-dioxodec-9-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(methylsulfonylmethyl)cyclohexyl]urea is C=CCCCC(=O)C(=O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(C)(C)C)C2(C)C)CC1CC1.

What is the InChIKey of 1-[(2S)-1-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-4,5-dioxodec-9-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(methylsulfonylmethyl)cyclohexyl]urea?

The InChIKey is LRBXONFJVKKAQO-COERYOALSA-N. The full InChI is InChI=1S/C36H57N3O7S/c1-8-9-11-14-26(40)30(42)24(19-23-15-16-23)20-27(41)29-28-25(35(28,5)6)21-39(29)32(43)31(34(2,3)4)37-33(44)38-36(22-47(7,45)46)17-12-10-13-18-36/h8,23-25,28-29,31H,1,9-22H2,2-7H3,(H2,37,38,44)/t24?,25-,28-,29+,31+/m0/s1.

What are the key properties of 1-[(2S)-1-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-4,5-dioxodec-9-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(methylsulfonylmethyl)cyclohexyl]urea?

1-[(2S)-1-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-4,5-dioxodec-9-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(methylsulfonylmethyl)cyclohexyl]urea has a molecular weight of 675.93 g/mol, XLogP of 4.80, 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-(cyclopropylmethyl)-4,5-dioxodec-9-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(methylsulfonylmethyl)cyclohexyl]urea is sourced from PubChem (CID 159431899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).