2-[[(2R,4R)-3-[3-[[3-[(2R,4R)-4-[(1-carboxy-2-phenylethyl)carbamoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-yl]-3-oxopropyl]disulfanyl]propanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid

C44H46N4O10S4 — CID 22825212

IUPAC2-[[(2R,4R)-3-[3-[[3-[(2R,4R)-4-[(1-carboxy-2-phenylethyl)carbamoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-yl]-3-oxopropyl]disulfanyl]propanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NC(=O)[C@@H]1CS[C@H](c2ccccc2O)N1C(=O)CCSSCCC(=O)N1[C@@H](c2ccccc2O)SC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C44H46N4O10S4/c49-35-17-9-7-15-29(35)41-47(33(25-59-41)39(53)45-31(43(55)56)23-27-11-3-1-4-12-27)37(51)19-21-61-62-22-20-38(52)48-34(26-60-42(48)30-16-8-10-18-36(30)50)40(54)46-32(44(57)58)24-28-13-5-2-6-14-28/h1-18,31-34,41-42,49-50H,19-26H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)/t31?,32?,33-,34-,41+,42+/m0/s1
InChIKeyLGHNHHGIXYBYML-MUNNDURHSA-N
MW919.14 g/mol
LogP5.47
Rot. Bonds19

About 2-[[(2R,4R)-3-[3-[[3-[(2R,4R)-4-[(1-carboxy-2-phenylethyl)carbamoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-yl]-3-oxopropyl]disulfanyl]propanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid

2-[[(2R,4R)-3-[3-[[3-[(2R,4R)-4-[(1-carboxy-2-phenylethyl)carbamoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-yl]-3-oxopropyl]disulfanyl]propanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 22825212) has the molecular formula C44H46N4O10S4 and a molecular weight of 919.14 g/mol. Its IUPAC name is 2-[[(2R,4R)-3-[3-[[3-[(2R,4R)-4-[(1-carboxy-2-phenylethyl)carbamoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-yl]-3-oxopropyl]disulfanyl]propanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(2R,4R)-3-[3-[[3-[(2R,4R)-4-[(1-carboxy-2-phenylethyl)carbamoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-yl]-3-oxopropyl]disulfanyl]propanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID22825212
Molecular FormulaC44H46N4O10S4
Molecular Weight919.14 g/mol
Exact Mass918.21
IUPAC Name2-[[(2R,4R)-3-[3-[[3-[(2R,4R)-4-[(1-carboxy-2-phenylethyl)carbamoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-yl]-3-oxopropyl]disulfanyl]propanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NC(=O)[C@@H]1CS[C@H](c2ccccc2O)N1C(=O)CCSSCCC(=O)N1[C@@H](c2ccccc2O)SC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C44H46N4O10S4/c49-35-17-9-7-15-29(35)41-47(33(25-59-41)39(53)45-31(43(55)56)23-27-11-3-1-4-12-27)37(51)19-21-61-62-22-20-38(52)48-34(26-60-42(48)30-16-8-10-18-36(30)50)40(54)46-32(44(57)58)24-28-13-5-2-6-14-28/h1-18,31-34,41-42,49-50H,19-26H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)/t31?,32?,33-,34-,41+,42+/m0/s1
InChIKeyLGHNHHGIXYBYML-MUNNDURHSA-N
XLogP5.47
TPSA213.88 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500919.14
LogP ≤ 55.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2R,4R)-3-(3-acetylsulfanylpropanoyl)-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13316873
2-[[(2R,4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 22825214
2-[[(2S)-1-(3-benzoylsulfanylpropanoyl)-5-(2-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 56614807
(2S)-2-[[(3R,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 7094166
(2R,4R)-N-hydroxy-2-(2-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxamide
CID 13066729
3-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 70550767
(2R,4R)-3-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 70550769
(2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 129407526
3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 70551405
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10403659
(4R)-2-(2-hydroxyphenyl)-3-(4-oxo-4-phenyl-3-sulfanylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 88717621
3-phenyl-2-[[1-(3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71333476

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4R)-3-[3-[[3-[(2R,4R)-4-[(1-carboxy-2-phenylethyl)carbamoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-yl]-3-oxopropyl]disulfanyl]propanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(2R,4R)-3-[3-[[3-[(2R,4R)-4-[(1-carboxy-2-phenylethyl)carbamoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-yl]-3-oxopropyl]disulfanyl]propanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid (CID 22825212) is 2-[[(2R,4R)-3-[3-[[3-[(2R,4R)-4-[(1-carboxy-2-phenylethyl)carbamoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-yl]-3-oxopropyl]disulfanyl]propanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(2R,4R)-3-[3-[[3-[(2R,4R)-4-[(1-carboxy-2-phenylethyl)carbamoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-yl]-3-oxopropyl]disulfanyl]propanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(2R,4R)-3-[3-[[3-[(2R,4R)-4-[(1-carboxy-2-phenylethyl)carbamoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-yl]-3-oxopropyl]disulfanyl]propanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)NC(=O)[C@@H]1CS[C@H](c2ccccc2O)N1C(=O)CCSSCCC(=O)N1[C@@H](c2ccccc2O)SC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(2R,4R)-3-[3-[[3-[(2R,4R)-4-[(1-carboxy-2-phenylethyl)carbamoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-yl]-3-oxopropyl]disulfanyl]propanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is LGHNHHGIXYBYML-MUNNDURHSA-N. The full InChI is InChI=1S/C44H46N4O10S4/c49-35-17-9-7-15-29(35)41-47(33(25-59-41)39(53)45-31(43(55)56)23-27-11-3-1-4-12-27)37(51)19-21-61-62-22-20-38(52)48-34(26-60-42(48)30-16-8-10-18-36(30)50)40(54)46-32(44(57)58)24-28-13-5-2-6-14-28/h1-18,31-34,41-42,49-50H,19-26H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)/t31?,32?,33-,34-,41+,42+/m0/s1.
What are the key properties of 2-[[(2R,4R)-3-[3-[[3-[(2R,4R)-4-[(1-carboxy-2-phenylethyl)carbamoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-yl]-3-oxopropyl]disulfanyl]propanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid?
2-[[(2R,4R)-3-[3-[[3-[(2R,4R)-4-[(1-carboxy-2-phenylethyl)carbamoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-yl]-3-oxopropyl]disulfanyl]propanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 919.14 g/mol, XLogP of 5.47, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4R)-3-[3-[[3-[(2R,4R)-4-[(1-carboxy-2-phenylethyl)carbamoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-yl]-3-oxopropyl]disulfanyl]propanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22825212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).