3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylic acid

C30H39N5O7S — CID 91191853

About 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylic acid

3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylic acid (PubChem CID 91191853) has the molecular formula C30H39N5O7S and a molecular weight of 613.74 g/mol. Its IUPAC name is 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylic acid
• PubChem CID: 91191853
• Molecular Formula: C30H39N5O7S
• Molecular Weight: 613.74 g/mol
• Exact Mass: 613.26
• IUPAC Name: 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylic acid
• SMILES: CC(C)(C)OC(=O)Nc1sc(-c2ccccn2)cc1C(=O)N1CCC(N2CCN(C(=O)O)C3(C2)CC(C)(C)OC3=O)CC1
• InChI: InChI=1S/C30H39N5O7S/c1-28(2,3)42-26(38)32-23-20(16-22(43-23)21-8-6-7-11-31-21)24(36)33-12-9-19(10-13-33)34-14-15-35(27(39)40)30(18-34)17-29(4,5)41-25(30)37/h6-8,11,16,19H,9-10,12-15,17-18H2,1-5H3,(H,32,38)(H,39,40)
• InChIKey: TULRAALNALIGPS-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 141.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.74
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylic acid?

The IUPAC name of 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylic acid (CID 91191853) is 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylic acid.

What is the SMILES notation for 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylic acid?

The canonical SMILES for 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylic acid is CC(C)(C)OC(=O)Nc1sc(-c2ccccn2)cc1C(=O)N1CCC(N2CCN(C(=O)O)C3(C2)CC(C)(C)OC3=O)CC1.

What is the InChIKey of 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylic acid?

The InChIKey is TULRAALNALIGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O7S/c1-28(2,3)42-26(38)32-23-20(16-22(43-23)21-8-6-7-11-31-21)24(36)33-12-9-19(10-13-33)34-14-15-35(27(39)40)30(18-34)17-29(4,5)41-25(30)37/h6-8,11,16,19H,9-10,12-15,17-18H2,1-5H3,(H,32,38)(H,39,40).

What are the key properties of 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylic acid?

3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylic acid has a molecular weight of 613.74 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylic acid is sourced from PubChem (CID 91191853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).