(2S)-1-[(2S)-2-[[(2S)-2-[5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

C29H34N6O7 — CID 122535666

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-[5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESN[C@@H](Cc1ccc(O)cc1)c1nnc([C@@H]2CCCN2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)O)o1
InChIInChI=1S/C29H34N6O7/c30-21(15-17-5-9-19(36)10-6-17)25-32-33-26(42-25)23-3-1-14-35(23)29(41)31-22(16-18-7-11-20(37)12-8-18)27(38)34-13-2-4-24(34)28(39)40/h5-12,21-24,36-37H,1-4,13-16,30H2,(H,31,41)(H,39,40)/t21-,22-,23-,24-/m0/s1
InChIKeyOVXYUXCTOQCMRI-ZJZGAYNASA-N
MW578.63 g/mol
LogP2.26
Rot. Bonds9

About (2S)-1-[(2S)-2-[[(2S)-2-[5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-[5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 122535666) has the molecular formula C29H34N6O7 and a molecular weight of 578.63 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-[5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID122535666
Molecular FormulaC29H34N6O7
Molecular Weight578.63 g/mol
Exact Mass578.25
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-[5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESN[C@@H](Cc1ccc(O)cc1)c1nnc([C@@H]2CCCN2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)O)o1
InChIInChI=1S/C29H34N6O7/c30-21(15-17-5-9-19(36)10-6-17)25-32-33-26(42-25)23-3-1-14-35(23)29(41)31-22(16-18-7-11-20(37)12-8-18)27(38)34-13-2-4-24(34)28(39)40/h5-12,21-24,36-37H,1-4,13-16,30H2,(H,31,41)(H,39,40)/t21-,22-,23-,24-/m0/s1
InChIKeyOVXYUXCTOQCMRI-ZJZGAYNASA-N
XLogP2.26
TPSA195.35 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.63
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[(2S)-2-[[(2S)-2-[5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2R)-1-[(2R)-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 71419917
(2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 145453709
(2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 175691249
1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18219719
1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 19951080
1-[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 22652450
1-[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 19941310
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722
(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175752307
1-[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18478339
1-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18254859
1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 19950900

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 122535666) is (2S)-1-[(2S)-2-[[(2S)-2-[5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is N[C@@H](Cc1ccc(O)cc1)c1nnc([C@@H]2CCCN2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)O)o1.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OVXYUXCTOQCMRI-ZJZGAYNASA-N. The full InChI is InChI=1S/C29H34N6O7/c30-21(15-17-5-9-19(36)10-6-17)25-32-33-26(42-25)23-3-1-14-35(23)29(41)31-22(16-18-7-11-20(37)12-8-18)27(38)34-13-2-4-24(34)28(39)40/h5-12,21-24,36-37H,1-4,13-16,30H2,(H,31,41)(H,39,40)/t21-,22-,23-,24-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-2-[5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 578.63 g/mol, XLogP of 2.26, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-[5-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122535666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).