(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-ethylpyrrolidine-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

C43H70N6O7S — CID 46917027

IUPAC(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-ethylpyrrolidine-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
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C43H70N6O7S/c1-9-28-24-43(28,37(54)47-57(55,56)40(8)21-22-40)46-34(51)30-25-42(39(6,7)41(42)19-15-20-41)26-49(30)36(53)32(38(3,4)5)45-35(52)31(27-16-12-11-13-17-27)44-33(50)29-18-14-23-48(29)10-2/h27-32H,9-26H2,1-8H3,(H,44,50)(H,45,52)(H,46,51)(H,47,54)/t28-,29+,30+,31+,32-,42-,43-/m1/s1
InChIKeyFSHNIKDRITZUCT-ROSXERQASA-N
MW815.13 g/mol
LogP4.15
Rot. Bonds13

About (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-ethylpyrrolidine-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-ethylpyrrolidine-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 46917027) has the molecular formula C43H70N6O7S and a molecular weight of 815.13 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-ethylpyrrolidine-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-ethylpyrrolidine-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 CID46917027
Molecular FormulaC43H70N6O7S
Molecular Weight815.13 g/mol
Exact Mass814.50
IUPAC Name(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-ethylpyrrolidine-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
SMILESCC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1CC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C43H70N6O7S/c1-9-28-24-43(28,37(54)47-57(55,56)40(8)21-22-40)46-34(51)30-25-42(39(6,7)41(42)19-15-20-41)26-49(30)36(53)32(38(3,4)5)45-35(52)31(27-16-12-11-13-17-27)44-33(50)29-18-14-23-48(29)10-2/h27-32H,9-26H2,1-8H3,(H,44,50)(H,45,52)(H,46,51)(H,47,54)/t28-,29+,30+,31+,32-,42-,43-/m1/s1
InChIKeyFSHNIKDRITZUCT-ROSXERQASA-N
XLogP4.15
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500815.13
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-ethylpyrrolidine-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-ethylpyrrolidine-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-ethylpyrrolidine-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 46917027) is (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-ethylpyrrolidine-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-ethylpyrrolidine-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-ethylpyrrolidine-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]1CCCN1CC)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-ethylpyrrolidine-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 FSHNIKDRITZUCT-ROSXERQASA-N. The full InChI is InChI=1S/C43H70N6O7S/c1-9-28-24-43(28,37(54)47-57(55,56)40(8)21-22-40)46-34(51)30-25-42(39(6,7)41(42)19-15-20-41)26-49(30)36(53)32(38(3,4)5)45-35(52)31(27-16-12-11-13-17-27)44-33(50)29-18-14-23-48(29)10-2/h27-32H,9-26H2,1-8H3,(H,44,50)(H,45,52)(H,46,51)(H,47,54)/t28-,29+,30+,31+,32-,42-,43-/m1/s1.
What are the key properties of (5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-ethylpyrrolidine-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-ethylpyrrolidine-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 815.13 g/mol, XLogP of 4.15, 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-ethylpyrrolidine-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 46917027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).