(2S)-N-[(1S,4S)-1-cyclohexyl-5-[(5R,8S)-8-[2-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-4-(4-methyloxan-4-yl)-2,5-dioxopentyl]-1-propan-2-ylpiperidine-2-carboxamide

C49H79N5O8S — CID 147286670

About (2S)-N-[(1S,4S)-1-cyclohexyl-5-[(5R,8S)-8-[2-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-4-(4-methyloxan-4-yl)-2,5-dioxopentyl]-1-propan-2-ylpiperidine-2-carboxamide

(2S)-N-[(1S,4S)-1-cyclohexyl-5-[(5R,8S)-8-[2-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-4-(4-methyloxan-4-yl)-2,5-dioxopentyl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 147286670) has the molecular formula C49H79N5O8S and a molecular weight of 898.26 g/mol. Its IUPAC name is (2S)-N-[(1S,4S)-1-cyclohexyl-5-[(5R,8S)-8-[2-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-4-(4-methyloxan-4-yl)-2,5-dioxopentyl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S,4S)-1-cyclohexyl-5-[(5R,8S)-8-[2-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-4-(4-methyloxan-4-yl)-2,5-dioxopentyl]-1-propan-2-ylpiperidine-2-carboxamide
• PubChem CID: 147286670
• Molecular Formula: C49H79N5O8S
• Molecular Weight: 898.26 g/mol
• Exact Mass: 897.56
• IUPAC Name: (2S)-N-[(1S,4S)-1-cyclohexyl-5-[(5R,8S)-8-[2-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-4-(4-methyloxan-4-yl)-2,5-dioxopentyl]-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)C1(C)CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC
• InChI: InChI=1S/C49H79N5O8S/c1-9-35-29-47(35,44(59)51-63(60,61)52(10-2)11-3)31-40(56)38-30-49(45(6,7)48(49)21-17-22-48)32-54(38)43(58)36(46(8)23-26-62-27-24-46)28-39(55)41(34-18-13-12-14-19-34)50-42(57)37-20-15-16-25-53(37)33(4)5/h9,33-38,41H,1,10-32H2,2-8H3,(H,50,57)(H,51,59)/t35-,36-,37+,38+,41+,47-,49-/m1/s1
• InChIKey: CTJHKHDIYMFRGZ-PXJMIEAJSA-N
• XLogP: 6.36
• TPSA: 162.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.26
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-5-[(5R,8S)-8-[2-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-4-(4-methyloxan-4-yl)-2,5-dioxopentyl]-1-propan-2-ylpiperidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S,4S)-1-cyclohexyl-5-[(5R,8S)-8-[2-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-4-(4-methyloxan-4-yl)-2,5-dioxopentyl]-1-propan-2-ylpiperidine-2-carboxamide (CID 147286670) is (2S)-N-[(1S,4S)-1-cyclohexyl-5-[(5R,8S)-8-[2-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-4-(4-methyloxan-4-yl)-2,5-dioxopentyl]-1-propan-2-ylpiperidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S,4S)-1-cyclohexyl-5-[(5R,8S)-8-[2-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-4-(4-methyloxan-4-yl)-2,5-dioxopentyl]-1-propan-2-ylpiperidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S,4S)-1-cyclohexyl-5-[(5R,8S)-8-[2-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-4-(4-methyloxan-4-yl)-2,5-dioxopentyl]-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)C1(C)CCOCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC.

What is the InChIKey of (2S)-N-[(1S,4S)-1-cyclohexyl-5-[(5R,8S)-8-[2-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-4-(4-methyloxan-4-yl)-2,5-dioxopentyl]-1-propan-2-ylpiperidine-2-carboxamide?

The InChIKey is CTJHKHDIYMFRGZ-PXJMIEAJSA-N. The full InChI is InChI=1S/C49H79N5O8S/c1-9-35-29-47(35,44(59)51-63(60,61)52(10-2)11-3)31-40(56)38-30-49(45(6,7)48(49)21-17-22-48)32-54(38)43(58)36(46(8)23-26-62-27-24-46)28-39(55)41(34-18-13-12-14-19-34)50-42(57)37-20-15-16-25-53(37)33(4)5/h9,33-38,41H,1,10-32H2,2-8H3,(H,50,57)(H,51,59)/t35-,36-,37+,38+,41+,47-,49-/m1/s1.

What are the key properties of (2S)-N-[(1S,4S)-1-cyclohexyl-5-[(5R,8S)-8-[2-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-4-(4-methyloxan-4-yl)-2,5-dioxopentyl]-1-propan-2-ylpiperidine-2-carboxamide?

(2S)-N-[(1S,4S)-1-cyclohexyl-5-[(5R,8S)-8-[2-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-4-(4-methyloxan-4-yl)-2,5-dioxopentyl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 898.26 g/mol, XLogP of 6.36, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S,4S)-1-cyclohexyl-5-[(5R,8S)-8-[2-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-4-(4-methyloxan-4-yl)-2,5-dioxopentyl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 147286670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).