(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C45H74N6O7S — CID 67299470

About (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 67299470) has the molecular formula C45H74N6O7S and a molecular weight of 843.19 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 67299470
• Molecular Formula: C45H74N6O7S
• Molecular Weight: 843.19 g/mol
• Exact Mass: 842.53
• IUPAC Name: (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: CC[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)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C45H74N6O7S/c1-10-30-25-45(30,39(56)49-59(57,58)42(9)22-23-42)48-36(53)32-26-44(41(7,8)43(44)20-16-21-43)27-51(32)38(55)34(40(4,5)6)47-37(54)33(29-17-12-11-13-18-29)46-35(52)31-19-14-15-24-50(31)28(2)3/h28-34H,10-27H2,1-9H3,(H,46,52)(H,47,54)(H,48,53)(H,49,56)/t30-,31+,32+,33+,34-,44-,45-/m1/s1
• InChIKey: ZSQHLYCDRZUWEW-LTFWXRPSSA-N
• XLogP: 4.93
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	843.19
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 67299470) is (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

What is the SMILES notation for (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The canonical SMILES for (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CC[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)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The InChIKey is ZSQHLYCDRZUWEW-LTFWXRPSSA-N. The full InChI is InChI=1S/C45H74N6O7S/c1-10-30-25-45(30,39(56)49-59(57,58)42(9)22-23-42)48-36(53)32-26-44(41(7,8)43(44)20-16-21-43)27-51(32)38(55)34(40(4,5)6)47-37(54)33(29-17-12-11-13-18-29)46-35(52)31-19-14-15-24-50(31)28(2)3/h28-34H,10-27H2,1-9H3,(H,46,52)(H,47,54)(H,48,53)(H,49,56)/t30-,31+,32+,33+,34-,44-,45-/m1/s1.

What are the key properties of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 843.19 g/mol, XLogP of 4.93, 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)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 67299470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).