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

C27H28N4O6S2 — CID 66717392

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

2-[[1-[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid (PubChem CID 66717392) has the molecular formula C27H28N4O6S2 and a molecular weight of 568.68 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]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid
• PubChem CID: 66717392
• Molecular Formula: C27H28N4O6S2
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.15
• IUPAC Name: 2-[[1-[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid
• SMILES: CC(C)(Cc1cccc(CN(Cc2cc3ccccc3s2)S(=O)(=O)c2cccnc2)n1)OC(=O)NCC(=O)O
• InChI: InChI=1S/C27H28N4O6S2/c1-27(2,37-26(34)29-16-25(32)33)14-20-8-5-9-21(30-20)17-31(39(35,36)23-10-6-12-28-15-23)18-22-13-19-7-3-4-11-24(19)38-22/h3-13,15H,14,16-18H2,1-2H3,(H,29,34)(H,32,33)
• InChIKey: VRNNIKKAXUTVOH-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 138.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	4.21
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]acetic acid?

The IUPAC name of 2-[[1-[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid (CID 66717392) is 2-[[1-[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic 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]acetic acid?

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

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

The InChIKey is VRNNIKKAXUTVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6S2/c1-27(2,37-26(34)29-16-25(32)33)14-20-8-5-9-21(30-20)17-31(39(35,36)23-10-6-12-28-15-23)18-22-13-19-7-3-4-11-24(19)38-22/h3-13,15H,14,16-18H2,1-2H3,(H,29,34)(H,32,33).

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]acetic acid?

2-[[1-[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-2-methylpropan-2-yl]oxycarbonylamino]acetic acid has a molecular weight of 568.68 g/mol, XLogP of 4.21, 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]acetic acid is sourced from PubChem (CID 66717392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).