(5S)-N-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

C33H48F2N4O6S — CID 171593969

IUPAC(5S)-N-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESC[C@@H](OCC1CCOCC1)[C@@H](COC1CCC(F)(F)CC1)NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2
InChIInChI=1S/C33H48F2N4O6S/c1-21(44-15-22-6-10-43-11-7-22)26(16-45-23-4-8-33(34,35)9-5-23)37-28(40)25-14-38(30(42)27-13-36-20-46-27)17-32(25)18-39(19-32)29(41)24-12-31(24,2)3/h13,20-26H,4-12,14-19H2,1-3H3,(H,37,40)/t21-,24-,25+,26-/m1/s1
InChIKeySXRJTIDFTOAHJU-ATPOPXNDSA-N
MW666.83 g/mol
LogP4.00
Rot. Bonds11

About (5S)-N-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-N-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 171593969) has the molecular formula C33H48F2N4O6S and a molecular weight of 666.83 g/mol. Its IUPAC name is (5S)-N-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-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-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
PubChem CID171593969
Molecular FormulaC33H48F2N4O6S
Molecular Weight666.83 g/mol
Exact Mass666.33
IUPAC Name(5S)-N-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
SMILESC[C@@H](OCC1CCOCC1)[C@@H](COC1CCC(F)(F)CC1)NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2
InChIInChI=1S/C33H48F2N4O6S/c1-21(44-15-22-6-10-43-11-7-22)26(16-45-23-4-8-33(34,35)9-5-23)37-28(40)25-14-38(30(42)27-13-36-20-46-27)17-32(25)18-39(19-32)29(41)24-12-31(24,2)3/h13,20-26H,4-12,14-19H2,1-3H3,(H,37,40)/t21-,24-,25+,26-/m1/s1
InChIKeySXRJTIDFTOAHJU-ATPOPXNDSA-N
XLogP4.00
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.83
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-N-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-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-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-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-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 171593969) is (5S)-N-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-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-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-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-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-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](OCC1CCOCC1)[C@@H](COC1CCC(F)(F)CC1)NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2.
What is the InChIKey of (5S)-N-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is SXRJTIDFTOAHJU-ATPOPXNDSA-N. The full InChI is InChI=1S/C33H48F2N4O6S/c1-21(44-15-22-6-10-43-11-7-22)26(16-45-23-4-8-33(34,35)9-5-23)37-28(40)25-14-38(30(42)27-13-36-20-46-27)17-32(25)18-39(19-32)29(41)24-12-31(24,2)3/h13,20-26H,4-12,14-19H2,1-3H3,(H,37,40)/t21-,24-,25+,26-/m1/s1.
What are the key properties of (5S)-N-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
(5S)-N-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-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 666.83 g/mol, XLogP of 4.00, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-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 171593969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).