(5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

C35H49F2N5O6S — CID 171593788

IUPAC(5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(2-oxa-7-azaspiro[3.5]nonan-7-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](OCC1CCC(F)(F)CC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCC2(CC1)COC2
InChIInChI=1S/C35H49F2N5O6S/c1-22(48-15-23-4-6-35(36,37)7-5-23)27(31(46)40-10-8-33(9-11-40)19-47-20-33)39-28(43)25-14-41(30(45)26-13-38-21-49-26)16-34(25)17-42(18-34)29(44)24-12-32(24,2)3/h13,21-25,27H,4-12,14-20H2,1-3H3,(H,39,43)/t22-,24-,25+,27+/m1/s1
InChIKeyDLGGUCONAJEICM-MEUOBDGXSA-N
MW705.87 g/mol
LogP3.44
Rot. Bonds9

About (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(2-oxa-7-azaspiro[3.5]nonan-7-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-[(4,4-difluorocyclohexyl)methoxy]-1-(2-oxa-7-azaspiro[3.5]nonan-7-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 171593788) has the molecular formula C35H49F2N5O6S and a molecular weight of 705.87 g/mol. Its IUPAC name is (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(2-oxa-7-azaspiro[3.5]nonan-7-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-[(4,4-difluorocyclohexyl)methoxy]-1-(2-oxa-7-azaspiro[3.5]nonan-7-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 CID171593788
Molecular FormulaC35H49F2N5O6S
Molecular Weight705.87 g/mol
Exact Mass705.34
IUPAC Name(5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(2-oxa-7-azaspiro[3.5]nonan-7-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](OCC1CCC(F)(F)CC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCC2(CC1)COC2
InChIInChI=1S/C35H49F2N5O6S/c1-22(48-15-23-4-6-35(36,37)7-5-23)27(31(46)40-10-8-33(9-11-40)19-47-20-33)39-28(43)25-14-41(30(45)26-13-38-21-49-26)16-34(25)17-42(18-34)29(44)24-12-32(24,2)3/h13,21-25,27H,4-12,14-20H2,1-3H3,(H,39,43)/t22-,24-,25+,27+/m1/s1
InChIKeyDLGGUCONAJEICM-MEUOBDGXSA-N
XLogP3.44
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.87
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(2-oxa-7-azaspiro[3.5]nonan-7-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-[(4,4-difluorocyclohexyl)methoxy]-1-(2-oxa-7-azaspiro[3.5]nonan-7-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-[(4,4-difluorocyclohexyl)methoxy]-1-(2-oxa-7-azaspiro[3.5]nonan-7-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 171593788) is (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(2-oxa-7-azaspiro[3.5]nonan-7-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-[(4,4-difluorocyclohexyl)methoxy]-1-(2-oxa-7-azaspiro[3.5]nonan-7-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-[(4,4-difluorocyclohexyl)methoxy]-1-(2-oxa-7-azaspiro[3.5]nonan-7-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](OCC1CCC(F)(F)CC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCC2(CC1)COC2.
What is the InChIKey of (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(2-oxa-7-azaspiro[3.5]nonan-7-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 DLGGUCONAJEICM-MEUOBDGXSA-N. The full InChI is InChI=1S/C35H49F2N5O6S/c1-22(48-15-23-4-6-35(36,37)7-5-23)27(31(46)40-10-8-33(9-11-40)19-47-20-33)39-28(43)25-14-41(30(45)26-13-38-21-49-26)16-34(25)17-42(18-34)29(44)24-12-32(24,2)3/h13,21-25,27H,4-12,14-20H2,1-3H3,(H,39,43)/t22-,24-,25+,27+/m1/s1.
What are the key properties of (5S)-N-[(2S,3R)-3-[(4,4-difluorocyclohexyl)methoxy]-1-(2-oxa-7-azaspiro[3.5]nonan-7-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-[(4,4-difluorocyclohexyl)methoxy]-1-(2-oxa-7-azaspiro[3.5]nonan-7-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 705.87 g/mol, XLogP of 3.44, 9 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-[(4,4-difluorocyclohexyl)methoxy]-1-(2-oxa-7-azaspiro[3.5]nonan-7-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 171593788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).