(5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

C37H55F2N5O6S — CID 171593868

IUPAC(5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-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(C)(C)C2CC2)C3)[C@@H](C)OC(C)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C37H55F2N5O6S/c1-23(26-10-12-37(38,39)13-11-26)50-24(2)30(33(47)42-14-6-7-25(16-42)18-49-5)41-31(45)28-17-43(32(46)29-15-40-22-51-29)19-36(28)20-44(21-36)34(48)35(3,4)27-8-9-27/h15,22-28,30H,6-14,16-21H2,1-5H3,(H,41,45)/t23?,24-,25+,28+,30+/m1/s1
InChIKeyLYCUQXXJXGLEGT-XDCKGGPXSA-N
MW735.94 g/mol
LogP4.47
Rot. Bonds12

About (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 171593868) has the molecular formula C37H55F2N5O6S and a molecular weight of 735.94 g/mol. Its IUPAC name is (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
PubChem CID171593868
Molecular FormulaC37H55F2N5O6S
Molecular Weight735.94 g/mol
Exact Mass735.38
IUPAC Name(5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-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(C)(C)C2CC2)C3)[C@@H](C)OC(C)C2CCC(F)(F)CC2)C1
InChIInChI=1S/C37H55F2N5O6S/c1-23(26-10-12-37(38,39)13-11-26)50-24(2)30(33(47)42-14-6-7-25(16-42)18-49-5)41-31(45)28-17-43(32(46)29-15-40-22-51-29)19-36(28)20-44(21-36)34(48)35(3,4)27-8-9-27/h15,22-28,30H,6-14,16-21H2,1-5H3,(H,41,45)/t23?,24-,25+,28+,30+/m1/s1
InChIKeyLYCUQXXJXGLEGT-XDCKGGPXSA-N
XLogP4.47
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.94
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-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)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The IUPAC name of (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 171593868) is (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.
What is the SMILES notation for (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The canonical SMILES for (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-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(C)(C)C2CC2)C3)[C@@H](C)OC(C)C2CCC(F)(F)CC2)C1.
What is the InChIKey of (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is LYCUQXXJXGLEGT-XDCKGGPXSA-N. The full InChI is InChI=1S/C37H55F2N5O6S/c1-23(26-10-12-37(38,39)13-11-26)50-24(2)30(33(47)42-14-6-7-25(16-42)18-49-5)41-31(45)28-17-43(32(46)29-15-40-22-51-29)19-36(28)20-44(21-36)34(48)35(3,4)27-8-9-27/h15,22-28,30H,6-14,16-21H2,1-5H3,(H,41,45)/t23?,24-,25+,28+,30+/m1/s1.
What are the key properties of (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
(5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 735.94 g/mol, XLogP of 4.47, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2S,3R)-3-[1-(4,4-difluorocyclohexyl)ethoxy]-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 171593868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).