2-[[1-[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid

C31H36N4O6S2 — CID 66717675

About 2-[[1-[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid

2-[[1-[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid (PubChem CID 66717675) has the molecular formula C31H36N4O6S2 and a molecular weight of 624.79 g/mol. Its IUPAC name is 2-[[1-[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid
• PubChem CID: 66717675
• Molecular Formula: C31H36N4O6S2
• Molecular Weight: 624.79 g/mol
• Exact Mass: 624.21
• IUPAC Name: 2-[[1-[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(Cc1cccc(CN(Cc2cc3ccccc3s2)S(=O)(=O)c2cccnc2)n1)OC(=O)NC(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C31H36N4O6S2/c1-30(2,3)27(28(36)37)34-29(38)41-31(4,5)17-22-11-8-12-23(33-22)19-35(43(39,40)25-13-9-15-32-18-25)20-24-16-21-10-6-7-14-26(21)42-24/h6-16,18,27H,17,19-20H2,1-5H3,(H,34,38)(H,36,37)
• InChIKey: XBXDSADMTQQUCZ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 138.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.79
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[[1-[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid (CID 66717675) is 2-[[1-[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[[1-[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[[1-[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid is CC(C)(Cc1cccc(CN(Cc2cc3ccccc3s2)S(=O)(=O)c2cccnc2)n1)OC(=O)NC(C(=O)O)C(C)(C)C.

What is the InChIKey of 2-[[1-[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid?

The InChIKey is XBXDSADMTQQUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6S2/c1-30(2,3)27(28(36)37)34-29(38)41-31(4,5)17-22-11-8-12-23(33-22)19-35(43(39,40)25-13-9-15-32-18-25)20-24-16-21-10-6-7-14-26(21)42-24/h6-16,18,27H,17,19-20H2,1-5H3,(H,34,38)(H,36,37).

What are the key properties of 2-[[1-[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid?

2-[[1-[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid has a molecular weight of 624.79 g/mol, XLogP of 5.63, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).