(2S)-2-[4-[[[3-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methylcarbamoyl]benzoyl]amino]methyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid

C32H30N8O8 — CID 71733510

IUPAC(2S)-2-[4-[[[3-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methylcarbamoyl]benzoyl]amino]methyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(NCc1cn([C@@H](Cc2ccc(O)cc2)C(=O)O)nn1)c1cccc(C(=O)NCc2cn([C@@H](Cc3ccc(O)cc3)C(=O)O)nn2)c1
InChIInChI=1S/C32H30N8O8/c41-25-8-4-19(5-9-25)12-27(31(45)46)39-17-23(35-37-39)15-33-29(43)21-2-1-3-22(14-21)30(44)34-16-24-18-40(38-36-24)28(32(47)48)13-20-6-10-26(42)11-7-20/h1-11,14,17-18,27-28,41-42H,12-13,15-16H2,(H,33,43)(H,34,44)(H,45,46)(H,47,48)/t27-,28-/m0/s1
InChIKeyMZOVDRCITLBJQW-NSOVKSMOSA-N
MW654.64 g/mol
LogP1.88
Rot. Bonds14

About (2S)-2-[4-[[[3-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methylcarbamoyl]benzoyl]amino]methyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[4-[[[3-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methylcarbamoyl]benzoyl]amino]methyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 71733510) has the molecular formula C32H30N8O8 and a molecular weight of 654.64 g/mol. Its IUPAC name is (2S)-2-[4-[[[3-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methylcarbamoyl]benzoyl]amino]methyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[[3-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methylcarbamoyl]benzoyl]amino]methyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID71733510
Molecular FormulaC32H30N8O8
Molecular Weight654.64 g/mol
Exact Mass654.22
IUPAC Name(2S)-2-[4-[[[3-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methylcarbamoyl]benzoyl]amino]methyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(NCc1cn([C@@H](Cc2ccc(O)cc2)C(=O)O)nn1)c1cccc(C(=O)NCc2cn([C@@H](Cc3ccc(O)cc3)C(=O)O)nn2)c1
InChIInChI=1S/C32H30N8O8/c41-25-8-4-19(5-9-25)12-27(31(45)46)39-17-23(35-37-39)15-33-29(43)21-2-1-3-22(14-21)30(44)34-16-24-18-40(38-36-24)28(32(47)48)13-20-6-10-26(42)11-7-20/h1-11,14,17-18,27-28,41-42H,12-13,15-16H2,(H,33,43)(H,34,44)(H,45,46)(H,47,48)/t27-,28-/m0/s1
InChIKeyMZOVDRCITLBJQW-NSOVKSMOSA-N
XLogP1.88
TPSA234.68 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.64
LogP ≤ 51.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-[4-[[[3-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methylcarbamoyl]benzoyl]amino]methyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

N-[[1-[1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazol-4-yl]methyl]benzamide
CID 138052169
4-[5-[[1-[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfamoyl]thiophen-2-yl]-N-methylbenzamide
CID 174220085
(2S)-3-(4-hydroxyphenyl)-2-[4-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]propanoic acid
CID 53321875
3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]triazol-4-yl]methyl]benzamide
CID 155008857
(2S)-2-[4-[[(2R,3R,4R,5R,6S)-4-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxymethyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 53392353
N-[[1-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 25177403
N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-cyanobenzamide
CID 170616018
N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-methylbenzamide
CID 171651915
N-[[1-[(2R)-1-(4-bromophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-4-fluorobenzamide
CID 154996796
N-[[1-[(2R)-4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]triazol-4-yl]methyl]pyridine-4-carboxamide
CID 155008888
3-fluoro-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide
CID 122275801
methyl (2S)-3-phenyl-2-(4-propyltriazol-1-yl)propanoate
CID 102385646

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[[3-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methylcarbamoyl]benzoyl]amino]methyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[4-[[[3-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methylcarbamoyl]benzoyl]amino]methyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid (CID 71733510) is (2S)-2-[4-[[[3-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methylcarbamoyl]benzoyl]amino]methyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[4-[[[3-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methylcarbamoyl]benzoyl]amino]methyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[4-[[[3-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methylcarbamoyl]benzoyl]amino]methyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid is O=C(NCc1cn([C@@H](Cc2ccc(O)cc2)C(=O)O)nn1)c1cccc(C(=O)NCc2cn([C@@H](Cc3ccc(O)cc3)C(=O)O)nn2)c1.
What is the InChIKey of (2S)-2-[4-[[[3-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methylcarbamoyl]benzoyl]amino]methyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is MZOVDRCITLBJQW-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H30N8O8/c41-25-8-4-19(5-9-25)12-27(31(45)46)39-17-23(35-37-39)15-33-29(43)21-2-1-3-22(14-21)30(44)34-16-24-18-40(38-36-24)28(32(47)48)13-20-6-10-26(42)11-7-20/h1-11,14,17-18,27-28,41-42H,12-13,15-16H2,(H,33,43)(H,34,44)(H,45,46)(H,47,48)/t27-,28-/m0/s1.
What are the key properties of (2S)-2-[4-[[[3-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methylcarbamoyl]benzoyl]amino]methyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[4-[[[3-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methylcarbamoyl]benzoyl]amino]methyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 654.64 g/mol, XLogP of 1.88, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[[3-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methylcarbamoyl]benzoyl]amino]methyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 71733510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).