[(1R)-2-[[2,2-dimethyl-9-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl]amino]-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl] formate

C36H53N5O6S2 — CID 87343143

About [(1R)-2-[[2,2-dimethyl-9-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl]amino]-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl] formate

[(1R)-2-[[2,2-dimethyl-9-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl]amino]-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl] formate (PubChem CID 87343143) has the molecular formula C36H53N5O6S2 and a molecular weight of 715.98 g/mol. Its IUPAC name is [(1R)-2-[[2,2-dimethyl-9-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl]amino]-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl] formate.

Molecular Properties

• Compound Name: [(1R)-2-[[2,2-dimethyl-9-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl]amino]-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl] formate
• PubChem CID: 87343143
• Molecular Formula: C36H53N5O6S2
• Molecular Weight: 715.98 g/mol
• Exact Mass: 715.34
• IUPAC Name: [(1R)-2-[[2,2-dimethyl-9-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl]amino]-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl] formate
• SMILES: CC(C)c1nc(C(=O)N2CCOC3(CCN(CCCCCCCC(C)(C)CNC[C@H](OC=O)c4ccc(O)c5[nH]c(=O)sc45)CC3)C2)cs1
• InChI: InChI=1S/C36H53N5O6S2/c1-25(2)32-38-27(21-48-32)33(44)41-18-19-47-36(23-41)13-16-40(17-14-36)15-9-7-5-6-8-12-35(3,4)22-37-20-29(46-24-42)26-10-11-28(43)30-31(26)49-34(45)39-30/h10-11,21,24-25,29,37,43H,5-9,12-20,22-23H2,1-4H3,(H,39,45)/t29-/m0/s1
• InChIKey: PMNZXGSSLMHXQO-LJAQVGFWSA-N
• XLogP: 6.05
• TPSA: 137.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.98
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[[2,2-dimethyl-9-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl]amino]-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl] formate?

The IUPAC name of [(1R)-2-[[2,2-dimethyl-9-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl]amino]-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl] formate (CID 87343143) is [(1R)-2-[[2,2-dimethyl-9-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl]amino]-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl] formate.

What is the SMILES notation for [(1R)-2-[[2,2-dimethyl-9-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl]amino]-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl] formate?

The canonical SMILES for [(1R)-2-[[2,2-dimethyl-9-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl]amino]-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl] formate is CC(C)c1nc(C(=O)N2CCOC3(CCN(CCCCCCCC(C)(C)CNC[C@H](OC=O)c4ccc(O)c5[nH]c(=O)sc45)CC3)C2)cs1.

What is the InChIKey of [(1R)-2-[[2,2-dimethyl-9-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl]amino]-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl] formate?

The InChIKey is PMNZXGSSLMHXQO-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H53N5O6S2/c1-25(2)32-38-27(21-48-32)33(44)41-18-19-47-36(23-41)13-16-40(17-14-36)15-9-7-5-6-8-12-35(3,4)22-37-20-29(46-24-42)26-10-11-28(43)30-31(26)49-34(45)39-30/h10-11,21,24-25,29,37,43H,5-9,12-20,22-23H2,1-4H3,(H,39,45)/t29-/m0/s1.

What are the key properties of [(1R)-2-[[2,2-dimethyl-9-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl]amino]-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl] formate?

[(1R)-2-[[2,2-dimethyl-9-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl]amino]-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl] formate has a molecular weight of 715.98 g/mol, XLogP of 6.05, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[[2,2-dimethyl-9-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]nonyl]amino]-1-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl] formate is sourced from PubChem (CID 87343143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).