2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

C31H36N4O6S2 — CID 66717673

About 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 66717673) has the molecular formula C31H36N4O6S2 and a molecular weight of 624.79 g/mol. Its IUPAC name is 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• PubChem CID: 66717673
• Molecular Formula: C31H36N4O6S2
• Molecular Weight: 624.79 g/mol
• Exact Mass: 624.21
• IUPAC Name: 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(C)OC(=O)N(c1cccc(C(Cc2cc3ccccc3s2)NS(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C31H36N4O6S2/c1-30(2,3)27(28(36)37)35(29(38)41-31(4,5)6)26-15-9-13-23(33-26)24(34-43(39,40)22-12-10-16-32-19-22)18-21-17-20-11-7-8-14-25(20)42-21/h7-17,19,24,27,34H,18H2,1-6H3,(H,36,37)
• InChIKey: CQZCOGYONXKMEZ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 138.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.79
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (CID 66717673) is 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)N(c1cccc(C(Cc2cc3ccccc3s2)NS(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C.

What is the InChIKey of 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

The InChIKey is CQZCOGYONXKMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6S2/c1-30(2,3)27(28(36)37)35(29(38)41-31(4,5)6)26-15-9-13-23(33-26)24(34-43(39,40)22-12-10-16-32-19-22)18-21-17-20-11-7-8-14-25(20)42-21/h7-17,19,24,27,34H,18H2,1-6H3,(H,36,37).

What are the key properties of 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 624.79 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-(1-benzothiophen-2-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).