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

C34H45N3O7S — CID 70815364

IUPAC2-[[6-[[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCCCCC(C)(C)c1ccc(CN(Cc2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H45N3O7S/c1-8-9-21-34(5,6)26-15-13-25(14-16-26)22-36(45(41,42)29-19-17-28(43-7)18-20-29)23-27-11-10-12-30(35-27)37(24-31(38)39)32(40)44-33(2,3)4/h10-20H,8-9,21-24H2,1-7H3,(H,38,39)
InChIKeyOWHVMUHHJMUUMS-UHFFFAOYSA-N
MW639.82 g/mol
LogP6.78
Rot. Bonds14

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

2-[[6-[[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 70815364) has the molecular formula C34H45N3O7S and a molecular weight of 639.82 g/mol. Its IUPAC name is 2-[[6-[[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID70815364
Molecular FormulaC34H45N3O7S
Molecular Weight639.82 g/mol
Exact Mass639.30
IUPAC Name2-[[6-[[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCCCCC(C)(C)c1ccc(CN(Cc2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H45N3O7S/c1-8-9-21-34(5,6)26-15-13-25(14-16-26)22-36(45(41,42)29-19-17-28(43-7)18-20-29)23-27-11-10-12-30(35-27)37(24-31(38)39)32(40)44-33(2,3)4/h10-20H,8-9,21-24H2,1-7H3,(H,38,39)
InChIKeyOWHVMUHHJMUUMS-UHFFFAOYSA-N
XLogP6.78
TPSA126.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 70815364) is 2-[[6-[[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CCCCC(C)(C)c1ccc(CN(Cc2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[[6-[[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is OWHVMUHHJMUUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O7S/c1-8-9-21-34(5,6)26-15-13-25(14-16-26)22-36(45(41,42)29-19-17-28(43-7)18-20-29)23-27-11-10-12-30(35-27)37(24-31(38)39)32(40)44-33(2,3)4/h10-20H,8-9,21-24H2,1-7H3,(H,38,39).
What are the key properties of 2-[[6-[[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 639.82 g/mol, XLogP of 6.78, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 70815364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).