2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-thiophen-3-ylpropanoyl]amino]-5,5-dimethylhexanoic acid

C29H40N4O6S — CID 174227801

IUPAC2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-thiophen-3-ylpropanoyl]amino]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CCC(NC(=O)C(Cc1ccsc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C29H40N4O6S/c1-29(2,3)12-10-22(28(38)39)31-26(36)24(16-19-11-14-40-17-19)33-27(37)23(15-18-6-8-20(34)9-7-18)32-25(35)21-5-4-13-30-21/h6-9,11,14,17,21-24,30,34H,4-5,10,12-13,15-16H2,1-3H3,(H,31,36)(H,32,35)(H,33,37)(H,38,39)/t21-,22?,23?,24?/m0/s1
InChIKeyIBYXGAMECFZIBT-FYVJUVMJSA-N
MW572.73 g/mol
LogP2.36
Rot. Bonds13

About 2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-thiophen-3-ylpropanoyl]amino]-5,5-dimethylhexanoic acid

2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-thiophen-3-ylpropanoyl]amino]-5,5-dimethylhexanoic acid (PubChem CID 174227801) has the molecular formula C29H40N4O6S and a molecular weight of 572.73 g/mol. Its IUPAC name is 2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-thiophen-3-ylpropanoyl]amino]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-thiophen-3-ylpropanoyl]amino]-5,5-dimethylhexanoic acid
PubChem CID174227801
Molecular FormulaC29H40N4O6S
Molecular Weight572.73 g/mol
Exact Mass572.27
IUPAC Name2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-thiophen-3-ylpropanoyl]amino]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CCC(NC(=O)C(Cc1ccsc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1)C(=O)O
InChIInChI=1S/C29H40N4O6S/c1-29(2,3)12-10-22(28(38)39)31-26(36)24(16-19-11-14-40-17-19)33-27(37)23(15-18-6-8-20(34)9-7-18)32-25(35)21-5-4-13-30-21/h6-9,11,14,17,21-24,30,34H,4-5,10,12-13,15-16H2,1-3H3,(H,31,36)(H,32,35)(H,33,37)(H,38,39)/t21-,22?,23?,24?/m0/s1
InChIKeyIBYXGAMECFZIBT-FYVJUVMJSA-N
XLogP2.36
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 52.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-thiophen-3-ylpropanoyl]amino]-5,5-dimethylhexanoic acid with MolForge

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 145457379
3-(4-hydroxyphenyl)-2-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid
CID 103870775
3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223664
(3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid
CID 11477989
2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18223658
(4S)-5-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10186985
(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]propanoic acid
CID 71373701
3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 175474758
(4S)-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10118825
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 175958806
tert-butyl 2-[[(2R)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
CID 10643197
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 175856156

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-thiophen-3-ylpropanoyl]amino]-5,5-dimethylhexanoic acid?
The IUPAC name of 2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-thiophen-3-ylpropanoyl]amino]-5,5-dimethylhexanoic acid (CID 174227801) is 2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-thiophen-3-ylpropanoyl]amino]-5,5-dimethylhexanoic acid.
What is the SMILES notation for 2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-thiophen-3-ylpropanoyl]amino]-5,5-dimethylhexanoic acid?
The canonical SMILES for 2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-thiophen-3-ylpropanoyl]amino]-5,5-dimethylhexanoic acid is CC(C)(C)CCC(NC(=O)C(Cc1ccsc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1)C(=O)O.
What is the InChIKey of 2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-thiophen-3-ylpropanoyl]amino]-5,5-dimethylhexanoic acid?
The InChIKey is IBYXGAMECFZIBT-FYVJUVMJSA-N. The full InChI is InChI=1S/C29H40N4O6S/c1-29(2,3)12-10-22(28(38)39)31-26(36)24(16-19-11-14-40-17-19)33-27(37)23(15-18-6-8-20(34)9-7-18)32-25(35)21-5-4-13-30-21/h6-9,11,14,17,21-24,30,34H,4-5,10,12-13,15-16H2,1-3H3,(H,31,36)(H,32,35)(H,33,37)(H,38,39)/t21-,22?,23?,24?/m0/s1.
What are the key properties of 2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-thiophen-3-ylpropanoyl]amino]-5,5-dimethylhexanoic acid?
2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-thiophen-3-ylpropanoyl]amino]-5,5-dimethylhexanoic acid has a molecular weight of 572.73 g/mol, XLogP of 2.36, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-thiophen-3-ylpropanoyl]amino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 174227801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).