2-[[6-[furan-2-ylsulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C31H41N3O7S — CID 70816156

IUPAC2-[[6-[furan-2-ylsulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCCCCC(C)(C)c1ccc(CNC(c2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)S(=O)(=O)c2ccco2)cc1
InChIInChI=1S/C31H41N3O7S/c1-7-8-18-31(5,6)23-16-14-22(15-17-23)20-32-28(42(38,39)27-13-10-19-40-27)24-11-9-12-25(33-24)34(21-26(35)36)29(37)41-30(2,3)4/h9-17,19,28,32H,7-8,18,20-21H2,1-6H3,(H,35,36)
InChIKeyGHMRJGLKVUYEPB-UHFFFAOYSA-N
MW599.75 g/mol
LogP6.23
Rot. Bonds13

About 2-[[6-[furan-2-ylsulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[6-[furan-2-ylsulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 70816156) has the molecular formula C31H41N3O7S and a molecular weight of 599.75 g/mol. Its IUPAC name is 2-[[6-[furan-2-ylsulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[furan-2-ylsulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID70816156
Molecular FormulaC31H41N3O7S
Molecular Weight599.75 g/mol
Exact Mass599.27
IUPAC Name2-[[6-[furan-2-ylsulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCCCCC(C)(C)c1ccc(CNC(c2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)S(=O)(=O)c2ccco2)cc1
InChIInChI=1S/C31H41N3O7S/c1-7-8-18-31(5,6)23-16-14-22(15-17-23)20-32-28(42(38,39)27-13-10-19-40-27)24-11-9-12-25(33-24)34(21-26(35)36)29(37)41-30(2,3)4/h9-17,19,28,32H,7-8,18,20-21H2,1-6H3,(H,35,36)
InChIKeyGHMRJGLKVUYEPB-UHFFFAOYSA-N
XLogP6.23
TPSA139.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.75
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[furan-2-ylsulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[furan-2-ylsulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 70816156) is 2-[[6-[furan-2-ylsulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[furan-2-ylsulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[furan-2-ylsulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CCCCC(C)(C)c1ccc(CNC(c2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)S(=O)(=O)c2ccco2)cc1.
What is the InChIKey of 2-[[6-[furan-2-ylsulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is GHMRJGLKVUYEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O7S/c1-7-8-18-31(5,6)23-16-14-22(15-17-23)20-32-28(42(38,39)27-13-10-19-40-27)24-11-9-12-25(33-24)34(21-26(35)36)29(37)41-30(2,3)4/h9-17,19,28,32H,7-8,18,20-21H2,1-6H3,(H,35,36).
What are the key properties of 2-[[6-[furan-2-ylsulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[furan-2-ylsulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 599.75 g/mol, XLogP of 6.23, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[furan-2-ylsulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 70816156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).