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

C29H37N3O5S — CID 53260132

IUPAC2-[[6-[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCCCC(C)(C)c1ccc(CNC(c2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H37N3O5S/c1-5-6-18-29(2,3)22-12-10-21(11-13-22)19-31-28(25-8-7-9-26(32-25)30-20-27(33)34)38(35,36)24-16-14-23(37-4)15-17-24/h7-17,28,31H,5-6,18-20H2,1-4H3,(H,30,32)(H,33,34)
InChIKeyVUNHQANKYDNDPR-UHFFFAOYSA-N
MW539.70 g/mol
LogP5.32
Rot. Bonds14

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

2-[[6-[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 53260132) has the molecular formula C29H37N3O5S and a molecular weight of 539.70 g/mol. Its IUPAC name is 2-[[6-[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID53260132
Molecular FormulaC29H37N3O5S
Molecular Weight539.70 g/mol
Exact Mass539.25
IUPAC Name2-[[6-[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESCCCCC(C)(C)c1ccc(CNC(c2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H37N3O5S/c1-5-6-18-29(2,3)22-12-10-21(11-13-22)19-31-28(25-8-7-9-26(32-25)30-20-27(33)34)38(35,36)24-16-14-23(37-4)15-17-24/h7-17,28,31H,5-6,18-20H2,1-4H3,(H,30,32)(H,33,34)
InChIKeyVUNHQANKYDNDPR-UHFFFAOYSA-N
XLogP5.32
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 55.32
H-Bond Donors ≤ 53
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]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 53260132) is 2-[[6-[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid is CCCCC(C)(C)c1ccc(CNC(c2cccc(NCC(=O)O)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]amino]acetic acid?
The InChIKey is VUNHQANKYDNDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5S/c1-5-6-18-29(2,3)22-12-10-21(11-13-22)19-31-28(25-8-7-9-26(32-25)30-20-27(33)34)38(35,36)24-16-14-23(37-4)15-17-24/h7-17,28,31H,5-6,18-20H2,1-4H3,(H,30,32)(H,33,34).
What are the key properties of 2-[[6-[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[(4-methoxyphenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 539.70 g/mol, XLogP of 5.32, 14 rotatable bonds, 3 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]methylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 53260132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).