(2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide

C47H77N5O7S — CID 149173384

About (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide

(2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 149173384) has the molecular formula C47H77N5O7S and a molecular weight of 856.23 g/mol. Its IUPAC name is (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 149173384
• Molecular Formula: C47H77N5O7S
• Molecular Weight: 856.23 g/mol
• Exact Mass: 855.55
• IUPAC Name: (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(C)C(C)C
• InChI: InChI=1S/C47H77N5O7S/c1-12-33-26-45(33,42(57)49-60(58,59)50(11)30(2)3)28-38(54)36-27-47(44(9,10)46(47)22-18-23-46)29-52(36)41(56)34(43(6,7)8)25-37(53)39(32-19-14-13-15-20-32)48-40(55)35-21-16-17-24-51(35)31(4)5/h12,30-36,39H,1,13-29H2,2-11H3,(H,48,55)(H,49,57)/t33-,34-,35+,36+,39+,45-,47-/m1/s1
• InChIKey: WZMPZMLRUNYPFZ-VVCWEYSISA-N
• XLogP: 6.59
• TPSA: 153.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.23
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide (CID 149173384) is (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(C)C(C)C.

What is the InChIKey of (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide?

The InChIKey is WZMPZMLRUNYPFZ-VVCWEYSISA-N. The full InChI is InChI=1S/C47H77N5O7S/c1-12-33-26-45(33,42(57)49-60(58,59)50(11)30(2)3)28-38(54)36-27-47(44(9,10)46(47)22-18-23-46)29-52(36)41(56)34(43(6,7)8)25-37(53)39(32-19-14-13-15-20-32)48-40(55)35-21-16-17-24-51(35)31(4)5/h12,30-36,39H,1,13-29H2,2-11H3,(H,48,55)(H,49,57)/t33-,34-,35+,36+,39+,45-,47-/m1/s1.

What are the key properties of (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide?

(2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 856.23 g/mol, XLogP of 6.59, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 149173384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).