(5R,8S)-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-2-(4-methyloxan-4-yl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide

C48H79N7O8S — CID 59533235

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

(5R,8S)-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-2-(4-methyloxan-4-yl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 59533235) has the molecular formula C48H79N7O8S and a molecular weight of 914.27 g/mol. Its IUPAC name is (5R,8S)-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-2-(4-methyloxan-4-yl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: (5R,8S)-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-2-(4-methyloxan-4-yl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 59533235
• Molecular Formula: C48H79N7O8S
• Molecular Weight: 914.27 g/mol
• Exact Mass: 913.57
• IUPAC Name: (5R,8S)-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-2-(4-methyloxan-4-yl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1(C)CCOCC1)C1(C)CCCCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC
• InChI: InChI=1S/C48H79N7O8S/c1-10-33-29-48(33,42(60)52-64(61,62)53(11-2)12-3)51-39(57)35-30-47(43(6,7)46(47)22-18-23-46)31-55(35)41(59)37(44(8)20-15-13-16-21-44)50-40(58)36(45(9)24-27-63-28-25-45)49-38(56)34-19-14-17-26-54(34)32(4)5/h10,32-37H,1,11-31H2,2-9H3,(H,49,56)(H,50,58)(H,51,57)(H,52,60)/t33-,34+,35+,36-,37-,47-,48-/m1/s1
• InChIKey: QFVVLWTXDCYIMN-ZOEOYGBESA-N
• XLogP: 4.57
• TPSA: 186.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	914.27
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
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 (5R,8S)-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-2-(4-methyloxan-4-yl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of (5R,8S)-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-2-(4-methyloxan-4-yl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 59533235) is (5R,8S)-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-2-(4-methyloxan-4-yl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide.

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

The canonical SMILES for (5R,8S)-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-2-(4-methyloxan-4-yl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1(C)CCOCC1)C1(C)CCCCC1)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(CC)CC.

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

The InChIKey is QFVVLWTXDCYIMN-ZOEOYGBESA-N. The full InChI is InChI=1S/C48H79N7O8S/c1-10-33-29-48(33,42(60)52-64(61,62)53(11-2)12-3)51-39(57)35-30-47(43(6,7)46(47)22-18-23-46)31-55(35)41(59)37(44(8)20-15-13-16-21-44)50-40(58)36(45(9)24-27-63-28-25-45)49-38(56)34-19-14-17-26-54(34)32(4)5/h10,32-37H,1,11-31H2,2-9H3,(H,49,56)(H,50,58)(H,51,57)(H,52,60)/t33-,34+,35+,36-,37-,47-,48-/m1/s1.

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

(5R,8S)-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-2-(4-methyloxan-4-yl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 914.27 g/mol, XLogP of 4.57, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-N-[(1R,2S)-1-(diethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]-10,10-dimethyl-7-[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-2-(4-methyloxan-4-yl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]acetyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 59533235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).