(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide

C37H51N7O6S — CID 174250464

About (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 174250464) has the molecular formula C37H51N7O6S and a molecular weight of 721.92 g/mol. Its IUPAC name is (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide
• PubChem CID: 174250464
• Molecular Formula: C37H51N7O6S
• Molecular Weight: 721.92 g/mol
• Exact Mass: 721.36
• IUPAC Name: (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide
• SMILES: C[C@@H](OCC12CCC(CC1)OC2)[C@H](NC(=O)[C@@H]1CN(c2ncnc3ncsc23)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CC2(CCOCC2)C1
• InChI: InChI=1S/C37H51N7O6S/c1-23(49-19-36-6-4-24(5-7-36)50-20-36)27(33(47)43-14-35(15-43)8-10-48-11-9-35)41-31(45)26-13-42(30-28-29(38-21-39-30)40-22-51-28)16-37(26)17-44(18-37)32(46)25-12-34(25,2)3/h21-27H,4-20H2,1-3H3,(H,41,45)/t23-,24?,25-,26+,27+,36?/m1/s1
• InChIKey: XGQZXJGWIAYPEI-HHQODCJHSA-N
• XLogP: 2.89
• TPSA: 139.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.92
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The IUPAC name of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 174250464) is (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

What is the SMILES notation for (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The canonical SMILES for (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide is C[C@@H](OCC12CCC(CC1)OC2)[C@H](NC(=O)[C@@H]1CN(c2ncnc3ncsc23)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CC2(CCOCC2)C1.

What is the InChIKey of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The InChIKey is XGQZXJGWIAYPEI-HHQODCJHSA-N. The full InChI is InChI=1S/C37H51N7O6S/c1-23(49-19-36-6-4-24(5-7-36)50-20-36)27(33(47)43-14-35(15-43)8-10-48-11-9-35)41-31(45)26-13-42(30-28-29(38-21-39-30)40-22-51-28)16-37(26)17-44(18-37)32(46)25-12-34(25,2)3/h21-27H,4-20H2,1-3H3,(H,41,45)/t23-,24?,25-,26+,27+,36?/m1/s1.

What are the key properties of (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

(5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 721.92 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-[(2S,3R)-1-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxobutan-2-yl]-7-([1,3]thiazolo[4,5-d]pyrimidin-7-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 174250464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).