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

C34H50F2N4O6S — CID 164604033

IUPAC(5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-yl]-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(C)(C)C1CC1)C2
InChIInChI=1S/C34H50F2N4O6S/c1-22(45-16-23-8-12-44-13-9-23)27(17-46-25-6-10-34(35,36)11-7-25)38-29(41)26-15-39(30(42)28-14-37-21-47-28)18-33(26)19-40(20-33)31(43)32(2,3)24-4-5-24/h14,21-27H,4-13,15-20H2,1-3H3,(H,38,41)/t22-,26+,27-/m1/s1
InChIKeyBAUADIZYEZSHJC-VYCLJVNGSA-N
MW680.86 g/mol
LogP4.39
Rot. Bonds12

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

(5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 164604033) has the molecular formula C34H50F2N4O6S and a molecular weight of 680.86 g/mol. Its IUPAC name is (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-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-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
PubChem CID164604033
Molecular FormulaC34H50F2N4O6S
Molecular Weight680.86 g/mol
Exact Mass680.34
IUPAC Name(5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-yl]-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(C)(C)C1CC1)C2
InChIInChI=1S/C34H50F2N4O6S/c1-22(45-16-23-8-12-44-13-9-23)27(17-46-25-6-10-34(35,36)11-7-25)38-29(41)26-15-39(30(42)28-14-37-21-47-28)18-33(26)19-40(20-33)31(43)32(2,3)24-4-5-24/h14,21-27H,4-13,15-20H2,1-3H3,(H,38,41)/t22-,26+,27-/m1/s1
InChIKeyBAUADIZYEZSHJC-VYCLJVNGSA-N
XLogP4.39
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.86
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-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-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-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-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 164604033) is (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-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-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-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-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-yl]-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(C)(C)C1CC1)C2.
What is the InChIKey of (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is BAUADIZYEZSHJC-VYCLJVNGSA-N. The full InChI is InChI=1S/C34H50F2N4O6S/c1-22(45-16-23-8-12-44-13-9-23)27(17-46-25-6-10-34(35,36)11-7-25)38-29(41)26-15-39(30(42)28-14-37-21-47-28)18-33(26)19-40(20-33)31(43)32(2,3)24-4-5-24/h14,21-27H,4-13,15-20H2,1-3H3,(H,38,41)/t22-,26+,27-/m1/s1.
What are the key properties of (5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?
(5S)-2-(2-cyclopropyl-2-methylpropanoyl)-N-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 680.86 g/mol, XLogP of 4.39, 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-[(2R,3R)-1-(4,4-difluorocyclohexyl)oxy-3-(oxan-4-ylmethoxy)butan-2-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 164604033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).