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

C27H28N4O6S2 — CID 66717391

IUPAC2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2cc3ccccc3s2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C27H28N4O6S2/c1-27(2,3)37-26(34)31(18-25(32)33)24-12-6-9-20(29-24)16-30(39(35,36)22-10-7-13-28-15-22)17-21-14-19-8-4-5-11-23(19)38-21/h4-15H,16-18H2,1-3H3,(H,32,33)
InChIKeyGTPSCFSSNXSBQX-UHFFFAOYSA-N
MW568.68 g/mol
LogP4.91
Rot. Bonds9

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

2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 66717391) has the molecular formula C27H28N4O6S2 and a molecular weight of 568.68 g/mol. Its IUPAC name is 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID66717391
Molecular FormulaC27H28N4O6S2
Molecular Weight568.68 g/mol
Exact Mass568.15
IUPAC Name2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2cc3ccccc3s2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C27H28N4O6S2/c1-27(2,3)37-26(34)31(18-25(32)33)24-12-6-9-20(29-24)16-30(39(35,36)22-10-7-13-28-15-22)17-21-14-19-8-4-5-11-23(19)38-21/h4-15H,16-18H2,1-3H3,(H,32,33)
InChIKeyGTPSCFSSNXSBQX-UHFFFAOYSA-N
XLogP4.91
TPSA130.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 66717391) is 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2cc3ccccc3s2)S(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is GTPSCFSSNXSBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6S2/c1-27(2,3)37-26(34)31(18-25(32)33)24-12-6-9-20(29-24)16-30(39(35,36)22-10-7-13-28-15-22)17-21-14-19-8-4-5-11-23(19)38-21/h4-15H,16-18H2,1-3H3,(H,32,33).
What are the key properties of 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 568.68 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 66717391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).