2-hydroxy-4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(4-hydroxy-2-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid

C28H30N2O6 — CID 174309172

IUPAC2-hydroxy-4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(4-hydroxy-2-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
SMILESCc1cc(O)ccc1-c1cc(O)cc(CN2CCC[C@@H]2C(=O)N[C@@H](C)c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C28H30N2O6/c1-16-10-21(31)6-8-23(16)20-11-18(12-22(32)13-20)15-30-9-3-4-25(30)27(34)29-17(2)19-5-7-24(28(35)36)26(33)14-19/h5-8,10-14,17,25,31-33H,3-4,9,15H2,1-2H3,(H,29,34)(H,35,36)/t17-,25+/m0/s1
InChIKeyOXYUMVNUYISNAT-SSOJOUAXSA-N
MW490.56 g/mol
LogP4.32
Rot. Bonds7

About 2-hydroxy-4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(4-hydroxy-2-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid

2-hydroxy-4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(4-hydroxy-2-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 174309172) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-hydroxy-4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(4-hydroxy-2-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(4-hydroxy-2-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
PubChem CID174309172
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Name2-hydroxy-4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(4-hydroxy-2-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
SMILESCc1cc(O)ccc1-c1cc(O)cc(CN2CCC[C@@H]2C(=O)N[C@@H](C)c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C28H30N2O6/c1-16-10-21(31)6-8-23(16)20-11-18(12-22(32)13-20)15-30-9-3-4-25(30)27(34)29-17(2)19-5-7-24(28(35)36)26(33)14-19/h5-8,10-14,17,25,31-33H,3-4,9,15H2,1-2H3,(H,29,34)(H,35,36)/t17-,25+/m0/s1
InChIKeyOXYUMVNUYISNAT-SSOJOUAXSA-N
XLogP4.32
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 175989872
ethyl 4-[(1S)-1-[[2-[(2R)-1-[[3-(4-carbamoyl-2-methylphenyl)-5-hydroxyphenyl]methyl]pyrrolidin-2-yl]acetyl]amino]ethyl]-2-hydroxybenzoate
CID 170764170
4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 71186628
(2R)-1-benzyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 35528693
(2R)-1-benzyl-N-(4-hydroxy-2-methylphenyl)pyrrolidine-2-carboxamide
CID 129392844
1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 134799026
lithium 4-[(1S)-1-[[1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate
CID 71186631
4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 86731631
(2R)-1-benzyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 97006888
1-benzyl-N-(1-hydroxypropan-2-yl)pyrrolidine-2-carboxamide
CID 110904280
methyl 4-[1-[[1-[(3,4-difluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoate
CID 78024191
4-[(1S)-1-[[(3R)-4-[[3-(4-carbamoyl-2-hydroxyphenyl)phenyl]methyl]morpholine-3-carbonyl]amino]ethyl]benzoic acid
CID 170764319

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(4-hydroxy-2-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(4-hydroxy-2-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid (CID 174309172) is 2-hydroxy-4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(4-hydroxy-2-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(4-hydroxy-2-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(4-hydroxy-2-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid is Cc1cc(O)ccc1-c1cc(O)cc(CN2CCC[C@@H]2C(=O)N[C@@H](C)c2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 2-hydroxy-4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(4-hydroxy-2-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is OXYUMVNUYISNAT-SSOJOUAXSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-16-10-21(31)6-8-23(16)20-11-18(12-22(32)13-20)15-30-9-3-4-25(30)27(34)29-17(2)19-5-7-24(28(35)36)26(33)14-19/h5-8,10-14,17,25,31-33H,3-4,9,15H2,1-2H3,(H,29,34)(H,35,36)/t17-,25+/m0/s1.
What are the key properties of 2-hydroxy-4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(4-hydroxy-2-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?
2-hydroxy-4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(4-hydroxy-2-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 490.56 g/mol, XLogP of 4.32, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(4-hydroxy-2-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 174309172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).