(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C45H60N8O7S — CID 59551111

About (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 59551111) has the molecular formula C45H60N8O7S and a molecular weight of 857.09 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)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-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 59551111
• Molecular Formula: C45H60N8O7S
• Molecular Weight: 857.09 g/mol
• Exact Mass: 856.43
• IUPAC Name: (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)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)c1cnccn1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)c1cccc2cc[nH]c12
• InChI: InChI=1S/C45H60N8O7S/c1-7-29-23-45(29,40(58)52-61(59,60)32-16-11-15-28-17-20-48-33(28)32)51-37(55)31-24-44(42(5,6)43(44)18-12-19-43)26-53(31)39(57)35(41(2,3)4)50-38(56)34(27-13-9-8-10-14-27)49-36(54)30-25-46-21-22-47-30/h11,15-17,20-22,25,27,29,31,34-35,48H,7-10,12-14,18-19,23-24,26H2,1-6H3,(H,49,54)(H,50,56)(H,51,55)(H,52,58)/t29-,31+,34+,35-,44-,45-/m1/s1
• InChIKey: AMPIXOARHGPFQM-MGZKTDMISA-N
• XLogP: 4.75
• TPSA: 212.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	857.09
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)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-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 59551111) is (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)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-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)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-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)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)c1cnccn1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)c1cccc2cc[nH]c12.

What is the InChIKey of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The InChIKey is AMPIXOARHGPFQM-MGZKTDMISA-N. The full InChI is InChI=1S/C45H60N8O7S/c1-7-29-23-45(29,40(58)52-61(59,60)32-16-11-15-28-17-20-48-33(28)32)51-37(55)31-24-44(42(5,6)43(44)18-12-19-43)26-53(31)39(57)35(41(2,3)4)50-38(56)34(27-13-9-8-10-14-27)49-36(54)30-25-46-21-22-47-30/h11,15-17,20-22,25,27,29,31,34-35,48H,7-10,12-14,18-19,23-24,26H2,1-6H3,(H,49,54)(H,50,56)(H,51,55)(H,52,58)/t29-,31+,34+,35-,44-,45-/m1/s1.

What are the key properties of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 857.09 g/mol, XLogP of 4.75, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 59551111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).