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

C34H45N3O7S — CID 70815366

IUPAC2-[[6-[(4-methoxyphenyl)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(OC)cc2)cc1
InChIInChI=1S/C34H45N3O7S/c1-8-9-21-34(5,6)25-15-13-24(14-16-25)22-35-31(45(41,42)27-19-17-26(43-7)18-20-27)28-11-10-12-29(36-28)37(23-30(38)39)32(40)44-33(2,3)4/h10-20,31,35H,8-9,21-23H2,1-7H3,(H,38,39)
InChIKeyQOWLXOLQNALXIV-UHFFFAOYSA-N
MW639.82 g/mol
LogP6.65
Rot. Bonds14

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

2-[[6-[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 70815366) 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]methylamino]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]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID70815366
Molecular FormulaC34H45N3O7S
Molecular Weight639.82 g/mol
Exact Mass639.30
IUPAC Name2-[[6-[(4-methoxyphenyl)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(OC)cc2)cc1
InChIInChI=1S/C34H45N3O7S/c1-8-9-21-34(5,6)25-15-13-24(14-16-25)22-35-31(45(41,42)27-19-17-26(43-7)18-20-27)28-11-10-12-29(36-28)37(23-30(38)39)32(40)44-33(2,3)4/h10-20,31,35H,8-9,21-23H2,1-7H3,(H,38,39)
InChIKeyQOWLXOLQNALXIV-UHFFFAOYSA-N
XLogP6.65
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-methoxyphenyl)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-[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 70815366) is 2-[[6-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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(OC)cc2)cc1.
What is the InChIKey of 2-[[6-[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is QOWLXOLQNALXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O7S/c1-8-9-21-34(5,6)25-15-13-24(14-16-25)22-35-31(45(41,42)27-19-17-26(43-7)18-20-27)28-11-10-12-29(36-28)37(23-30(38)39)32(40)44-33(2,3)4/h10-20,31,35H,8-9,21-23H2,1-7H3,(H,38,39).
What are the key properties of 2-[[6-[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 639.82 g/mol, XLogP of 6.65, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 70815366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).