(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(4,4-difluoropiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

C33H47F2N5O5S — CID 164603974

IUPAC(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(4,4-difluoropiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESC[C@@H](OCC1CCCCC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C33H47F2N5O5S/c1-21(45-16-22-7-5-4-6-8-22)26(30(44)38-11-9-33(34,35)10-12-38)37-27(41)24-15-39(29(43)25-14-36-20-46-25)17-32(24)18-40(19-32)28(42)23-13-31(23,2)3/h14,20-24,26H,4-13,15-19H2,1-3H3,(H,37,41)/t21-,23-,24+,26+/m1/s1
InChIKeyNOEUSYZRWUJXEB-BGGLGKGRSA-N
MW663.83 g/mol
LogP3.82
Rot. Bonds9

About (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(4,4-difluoropiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(4,4-difluoropiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 164603974) has the molecular formula C33H47F2N5O5S and a molecular weight of 663.83 g/mol. Its IUPAC name is (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(4,4-difluoropiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(4,4-difluoropiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
PubChem CID164603974
Molecular FormulaC33H47F2N5O5S
Molecular Weight663.83 g/mol
Exact Mass663.33
IUPAC Name(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(4,4-difluoropiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESC[C@@H](OCC1CCCCC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C33H47F2N5O5S/c1-21(45-16-22-7-5-4-6-8-22)26(30(44)38-11-9-33(34,35)10-12-38)37-27(41)24-15-39(29(43)25-14-36-20-46-25)17-32(24)18-40(19-32)28(42)23-13-31(23,2)3/h14,20-24,26H,4-13,15-19H2,1-3H3,(H,37,41)/t21-,23-,24+,26+/m1/s1
InChIKeyNOEUSYZRWUJXEB-BGGLGKGRSA-N
XLogP3.82
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.83
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(4,4-difluoropiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(4,4-difluoropiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The IUPAC name of (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(4,4-difluoropiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 164603974) is (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(4,4-difluoropiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.
What is the SMILES notation for (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(4,4-difluoropiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The canonical SMILES for (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(4,4-difluoropiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is C[C@@H](OCC1CCCCC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(4,4-difluoropiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is NOEUSYZRWUJXEB-BGGLGKGRSA-N. The full InChI is InChI=1S/C33H47F2N5O5S/c1-21(45-16-22-7-5-4-6-8-22)26(30(44)38-11-9-33(34,35)10-12-38)37-27(41)24-15-39(29(43)25-14-36-20-46-25)17-32(24)18-40(19-32)28(42)23-13-31(23,2)3/h14,20-24,26H,4-13,15-19H2,1-3H3,(H,37,41)/t21-,23-,24+,26+/m1/s1.
What are the key properties of (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(4,4-difluoropiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(4,4-difluoropiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 663.83 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(4,4-difluoropiperidin-1-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 164603974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).