2-[[6-[(5-methylfuran-2-yl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C32H43N3O7S — CID 70815775

IUPAC2-[[6-[(5-methylfuran-2-yl)sulfonyl-[[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)c2ccc(C)o2)cc1
InChIInChI=1S/C32H43N3O7S/c1-8-9-19-32(6,7)24-16-14-23(15-17-24)20-33-29(43(39,40)28-18-13-22(2)41-28)25-11-10-12-26(34-25)35(21-27(36)37)30(38)42-31(3,4)5/h10-18,29,33H,8-9,19-21H2,1-7H3,(H,36,37)
InChIKeyUTJQQHFDTKSDGC-UHFFFAOYSA-N
MW613.78 g/mol
LogP6.54
Rot. Bonds13

About 2-[[6-[(5-methylfuran-2-yl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[6-[(5-methylfuran-2-yl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 70815775) has the molecular formula C32H43N3O7S and a molecular weight of 613.78 g/mol. Its IUPAC name is 2-[[6-[(5-methylfuran-2-yl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[(5-methylfuran-2-yl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID70815775
Molecular FormulaC32H43N3O7S
Molecular Weight613.78 g/mol
Exact Mass613.28
IUPAC Name2-[[6-[(5-methylfuran-2-yl)sulfonyl-[[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)c2ccc(C)o2)cc1
InChIInChI=1S/C32H43N3O7S/c1-8-9-19-32(6,7)24-16-14-23(15-17-24)20-33-29(43(39,40)28-18-13-22(2)41-28)25-11-10-12-26(34-25)35(21-27(36)37)30(38)42-31(3,4)5/h10-18,29,33H,8-9,19-21H2,1-7H3,(H,36,37)
InChIKeyUTJQQHFDTKSDGC-UHFFFAOYSA-N
XLogP6.54
TPSA139.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.78
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[(5-methylfuran-2-yl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(5-methylfuran-2-yl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[(5-methylfuran-2-yl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 70815775) is 2-[[6-[(5-methylfuran-2-yl)sulfonyl-[[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-[(5-methylfuran-2-yl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[(5-methylfuran-2-yl)sulfonyl-[[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)c2ccc(C)o2)cc1.
What is the InChIKey of 2-[[6-[(5-methylfuran-2-yl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is UTJQQHFDTKSDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O7S/c1-8-9-19-32(6,7)24-16-14-23(15-17-24)20-33-29(43(39,40)28-18-13-22(2)41-28)25-11-10-12-26(34-25)35(21-27(36)37)30(38)42-31(3,4)5/h10-18,29,33H,8-9,19-21H2,1-7H3,(H,36,37).
What are the key properties of 2-[[6-[(5-methylfuran-2-yl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[(5-methylfuran-2-yl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 613.78 g/mol, XLogP of 6.54, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(5-methylfuran-2-yl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 70815775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).