(2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide

C45H75N5O7S — CID 158255365

About (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide

(2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide (PubChem CID 158255365) has the molecular formula C45H75N5O7S and a molecular weight of 830.19 g/mol. Its IUPAC name is (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide
• PubChem CID: 158255365
• Molecular Formula: C45H75N5O7S
• Molecular Weight: 830.19 g/mol
• Exact Mass: 829.54
• IUPAC Name: (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide
• SMILES: CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC
• InChI: InChI=1S/C45H75N5O7S/c1-10-31-26-43(31,40(55)47-58(56,57)49(12-3)13-4)28-36(52)34-27-45(42(8,9)44(45)22-18-23-44)29-50(34)39(54)32(41(5,6)7)25-35(51)37(30-19-15-14-16-20-30)46-38(53)33-21-17-24-48(33)11-2/h30-34,37H,10-29H2,1-9H3,(H,46,53)(H,47,55)/t31-,32-,33+,34+,37+,43-,45-/m1/s1
• InChIKey: KFKBOAAOZXIDMC-YNULAULQSA-N
• XLogP: 6.03
• TPSA: 153.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.19
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide (CID 158255365) is (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide is CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC.

What is the InChIKey of (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide?

The InChIKey is KFKBOAAOZXIDMC-YNULAULQSA-N. The full InChI is InChI=1S/C45H75N5O7S/c1-10-31-26-43(31,40(55)47-58(56,57)49(12-3)13-4)28-36(52)34-27-45(42(8,9)44(45)22-18-23-44)29-50(34)39(54)32(41(5,6)7)25-35(51)37(30-19-15-14-16-20-30)46-38(53)33-21-17-24-48(33)11-2/h30-34,37H,10-29H2,1-9H3,(H,46,53)(H,47,55)/t31-,32-,33+,34+,37+,43-,45-/m1/s1.

What are the key properties of (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide?

(2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide has a molecular weight of 830.19 g/mol, XLogP of 6.03, 17 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,2R)-1-(diethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 158255365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).