(5R,8S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C46H75N7O7S — CID 46940039

About (5R,8S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

(5R,8S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 46940039) has the molecular formula C46H75N7O7S and a molecular weight of 870.21 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: (5R,8S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 46940039
• Molecular Formula: C46H75N7O7S
• Molecular Weight: 870.21 g/mol
• Exact Mass: 869.54
• IUPAC Name: (5R,8S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-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)CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C46H75N7O7S/c1-10-31-27-46(31,40(58)50-61(59,60)51-24-16-17-25-51)49-37(55)33-28-45(42(7,8)44(45)22-18-23-44)29-53(33)39(57)35(41(4,5)6)48-38(56)34(43(9)20-13-11-14-21-43)47-36(54)32-19-12-15-26-52(32)30(2)3/h10,30-35H,1,11-29H2,2-9H3,(H,47,54)(H,48,56)(H,49,55)(H,50,58)/t31-,32+,33+,34-,35-,45-,46-/m1/s1
• InChIKey: GGDBDVHXMMLBAO-ROLGRHSRSA-N
• XLogP: 4.55
• TPSA: 177.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	870.21
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
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 (5R,8S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of (5R,8S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 46940039) is (5R,8S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

What is the SMILES notation for (5R,8S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The canonical SMILES for (5R,8S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-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)CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1.

What is the InChIKey of (5R,8S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The InChIKey is GGDBDVHXMMLBAO-ROLGRHSRSA-N. The full InChI is InChI=1S/C46H75N7O7S/c1-10-31-27-46(31,40(58)50-61(59,60)51-24-16-17-25-51)49-37(55)33-28-45(42(7,8)44(45)22-18-23-44)29-53(33)39(57)35(41(4,5)6)48-38(56)34(43(9)20-13-11-14-21-43)47-36(54)32-19-12-15-26-52(32)30(2)3/h10,30-35H,1,11-29H2,2-9H3,(H,47,54)(H,48,56)(H,49,55)(H,50,58)/t31-,32+,33+,34-,35-,45-,46-/m1/s1.

What are the key properties of (5R,8S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

(5R,8S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 870.21 g/mol, XLogP of 4.55, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(1-methylcyclohexyl)-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 46940039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).