(5R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

C35H53N5O6S — CID 170758180

About (5R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide

(5R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S)-3-(methoxymethyl)piperidin-1-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 170758180) has the molecular formula C35H53N5O6S and a molecular weight of 671.90 g/mol. Its IUPAC name is (5R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S)-3-(methoxymethyl)piperidin-1-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: (5R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S)-3-(methoxymethyl)piperidin-1-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: 170758180
• Molecular Formula: C35H53N5O6S
• Molecular Weight: 671.90 g/mol
• Exact Mass: 671.37
• IUPAC Name: (5R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
• SMILES: COC[C@H]1CCCN(C(=O)[C@@H](NC(=O)[C@H]2CN(C(=O)c3cncs3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)[C@@H](C)OCC2CCCCC2)C1
• InChI: InChI=1S/C35H53N5O6S/c1-23(46-18-24-9-6-5-7-10-24)29(33(44)38-12-8-11-25(15-38)17-45-4)37-30(41)27-16-39(32(43)28-14-36-22-47-28)19-35(27)20-40(21-35)31(42)26-13-34(26,2)3/h14,22-27,29H,5-13,15-21H2,1-4H3,(H,37,41)/t23-,25+,26-,27-,29+/m1/s1
• InChIKey: CDFAUMSSOMATLS-FQGSUQOGSA-N
• XLogP: 3.44
• TPSA: 121.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.90
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S)-3-(methoxymethyl)piperidin-1-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 (5R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S)-3-(methoxymethyl)piperidin-1-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 170758180) is (5R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S)-3-(methoxymethyl)piperidin-1-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 (5R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S)-3-(methoxymethyl)piperidin-1-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 (5R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S)-3-(methoxymethyl)piperidin-1-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 COC[C@H]1CCCN(C(=O)[C@@H](NC(=O)[C@H]2CN(C(=O)c3cncs3)CC23CN(C(=O)[C@H]2CC2(C)C)C3)[C@@H](C)OCC2CCCCC2)C1.

What is the InChIKey of (5R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S)-3-(methoxymethyl)piperidin-1-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 CDFAUMSSOMATLS-FQGSUQOGSA-N. The full InChI is InChI=1S/C35H53N5O6S/c1-23(46-18-24-9-6-5-7-10-24)29(33(44)38-12-8-11-25(15-38)17-45-4)37-30(41)27-16-39(32(43)28-14-36-22-47-28)19-35(27)20-40(21-35)31(42)26-13-34(26,2)3/h14,22-27,29H,5-13,15-21H2,1-4H3,(H,37,41)/t23-,25+,26-,27-,29+/m1/s1.

What are the key properties of (5R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S)-3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

(5R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S)-3-(methoxymethyl)piperidin-1-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 671.90 g/mol, XLogP of 3.44, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[(3S)-3-(methoxymethyl)piperidin-1-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 170758180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).