(5S)-N-[(2R,3R)-1-(difluoromethoxy)-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

C28H40F2N4O6S — CID 164604376

IUPAC(5S)-N-[(2R,3R)-1-(difluoromethoxy)-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](COC(F)F)NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2
InChIInChI=1S/C28H40F2N4O6S/c1-17(39-11-18-4-6-38-7-5-18)21(12-40-26(29)30)32-23(35)20-10-33(25(37)22-9-31-16-41-22)13-28(20)14-34(15-28)24(36)19-8-27(19,2)3/h9,16-21,26H,4-8,10-15H2,1-3H3,(H,32,35)/t17-,19-,20+,21-/m1/s1
InChIKeyNAZOKRKGFFJEKM-AYWYSENESA-N
MW598.71 g/mol
LogP2.65
Rot. Bonds11

About (5S)-N-[(2R,3R)-1-(difluoromethoxy)-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-(difluoromethoxy)-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 164604376) has the molecular formula C28H40F2N4O6S and a molecular weight of 598.71 g/mol. Its IUPAC name is (5S)-N-[(2R,3R)-1-(difluoromethoxy)-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-(difluoromethoxy)-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 CID164604376
Molecular FormulaC28H40F2N4O6S
Molecular Weight598.71 g/mol
Exact Mass598.26
IUPAC Name(5S)-N-[(2R,3R)-1-(difluoromethoxy)-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](COC(F)F)NC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)[C@H]1CC1(C)C)C2
InChIInChI=1S/C28H40F2N4O6S/c1-17(39-11-18-4-6-38-7-5-18)21(12-40-26(29)30)32-23(35)20-10-33(25(37)22-9-31-16-41-22)13-28(20)14-34(15-28)24(36)19-8-27(19,2)3/h9,16-21,26H,4-8,10-15H2,1-3H3,(H,32,35)/t17-,19-,20+,21-/m1/s1
InChIKeyNAZOKRKGFFJEKM-AYWYSENESA-N
XLogP2.65
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.71
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-N-[(2R,3R)-1-(difluoromethoxy)-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-(difluoromethoxy)-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-(difluoromethoxy)-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 164604376) is (5S)-N-[(2R,3R)-1-(difluoromethoxy)-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-(difluoromethoxy)-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-(difluoromethoxy)-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](COC(F)F)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-(difluoromethoxy)-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 NAZOKRKGFFJEKM-AYWYSENESA-N. The full InChI is InChI=1S/C28H40F2N4O6S/c1-17(39-11-18-4-6-38-7-5-18)21(12-40-26(29)30)32-23(35)20-10-33(25(37)22-9-31-16-41-22)13-28(20)14-34(15-28)24(36)19-8-27(19,2)3/h9,16-21,26H,4-8,10-15H2,1-3H3,(H,32,35)/t17-,19-,20+,21-/m1/s1.
What are the key properties of (5S)-N-[(2R,3R)-1-(difluoromethoxy)-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-(difluoromethoxy)-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 598.71 g/mol, XLogP of 2.65, 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-(difluoromethoxy)-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 164604376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).