(5S)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-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

C36H53F2N5O6S — CID 171593691

IUPAC(5S)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-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
SMILESCOC[C@H]1CCCN(C(=O)[C@@H](NC(=O)[C@@H]2CN(C(=O)c3cncs3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)[C@@H](C)OC(C)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C36H53F2N5O6S/c1-22(25-8-10-36(37,38)11-9-25)49-23(2)29(33(47)41-12-6-7-24(15-41)17-48-5)40-30(44)27-16-42(32(46)28-14-39-21-50-28)18-35(27)19-43(20-35)31(45)26-13-34(26,3)4/h14,21-27,29H,6-13,15-20H2,1-5H3,(H,40,44)/t22?,23-,24+,26-,27+,29+/m1/s1
InChIKeyDVBBYRMBXCGACW-HFQAMQQXSA-N
MW721.91 g/mol
LogP4.08
Rot. Bonds11

About (5S)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-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-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-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 171593691) has the molecular formula C36H53F2N5O6S and a molecular weight of 721.91 g/mol. Its IUPAC name is (5S)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-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-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-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 CID171593691
Molecular FormulaC36H53F2N5O6S
Molecular Weight721.91 g/mol
Exact Mass721.37
IUPAC Name(5S)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-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
SMILESCOC[C@H]1CCCN(C(=O)[C@@H](NC(=O)[C@@H]2CN(C(=O)c3cncs3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)[C@@H](C)OC(C)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C36H53F2N5O6S/c1-22(25-8-10-36(37,38)11-9-25)49-23(2)29(33(47)41-12-6-7-24(15-41)17-48-5)40-30(44)27-16-42(32(46)28-14-39-21-50-28)18-35(27)19-43(20-35)31(45)26-13-34(26,3)4/h14,21-27,29H,6-13,15-20H2,1-5H3,(H,40,44)/t22?,23-,24+,26-,27+,29+/m1/s1
InChIKeyDVBBYRMBXCGACW-HFQAMQQXSA-N
XLogP4.08
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.91
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-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-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-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-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-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 171593691) is (5S)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-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-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-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-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-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 COC[C@H]1CCCN(C(=O)[C@@H](NC(=O)[C@@H]2CN(C(=O)c3cncs3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)[C@@H](C)OC(C)C2CCC(F)(F)CC2)C1.
What is the InChIKey of (5S)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-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 DVBBYRMBXCGACW-HFQAMQQXSA-N. The full InChI is InChI=1S/C36H53F2N5O6S/c1-22(25-8-10-36(37,38)11-9-25)49-23(2)29(33(47)41-12-6-7-24(15-41)17-48-5)40-30(44)27-16-42(32(46)28-14-39-21-50-28)18-35(27)19-43(20-35)31(45)26-13-34(26,3)4/h14,21-27,29H,6-13,15-20H2,1-5H3,(H,40,44)/t22?,23-,24+,26-,27+,29+/m1/s1.
What are the key properties of (5S)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-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-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-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 721.91 g/mol, XLogP of 4.08, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-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 171593691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).