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

C32H36N4O7S2 — CID 66717676

IUPAC2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)c1cccc(CN(Cc2cc3ccccc3s2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C32H36N4O7S2/c1-31(2,3)27(29(38)39)36(30(40)43-32(4,5)6)28(37)25-14-9-12-22(34-25)19-35(45(41,42)24-13-10-16-33-18-24)20-23-17-21-11-7-8-15-26(21)44-23/h7-18,27H,19-20H2,1-6H3,(H,38,39)
InChIKeyCAUMWZDPJUWTTJ-UHFFFAOYSA-N
MW652.80 g/mol
LogP5.96
Rot. Bonds9

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

2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 66717676) has the molecular formula C32H36N4O7S2 and a molecular weight of 652.80 g/mol. Its IUPAC name is 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID66717676
Molecular FormulaC32H36N4O7S2
Molecular Weight652.80 g/mol
Exact Mass652.20
IUPAC Name2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)c1cccc(CN(Cc2cc3ccccc3s2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C32H36N4O7S2/c1-31(2,3)27(29(38)39)36(30(40)43-32(4,5)6)28(37)25-14-9-12-22(34-25)19-35(45(41,42)24-13-10-16-33-18-24)20-23-17-21-11-7-8-15-26(21)44-23/h7-18,27H,19-20H2,1-6H3,(H,38,39)
InChIKeyCAUMWZDPJUWTTJ-UHFFFAOYSA-N
XLogP5.96
TPSA147.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (CID 66717676) is 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)N(C(=O)c1cccc(CN(Cc2cc3ccccc3s2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is CAUMWZDPJUWTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O7S2/c1-31(2,3)27(29(38)39)36(30(40)43-32(4,5)6)28(37)25-14-9-12-22(34-25)19-35(45(41,42)24-13-10-16-33-18-24)20-23-17-21-11-7-8-15-26(21)44-23/h7-18,27H,19-20H2,1-6H3,(H,38,39).
What are the key properties of 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?
2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 652.80 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[1-benzothiophen-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]pyridine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).