1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C26H40N4O6 — CID 19953796

IUPAC1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C26H40N4O6/c1-5-16(4)22(29-23(32)19(27)14-17-8-10-18(31)11-9-17)24(33)28-20(13-15(2)3)25(34)30-12-6-7-21(30)26(35)36/h8-11,15-16,19-22,31H,5-7,12-14,27H2,1-4H3,(H,28,33)(H,29,32)(H,35,36)
InChIKeyRTQGNTASJBXIPD-UHFFFAOYSA-N
MW504.63 g/mol
LogP1.40
Rot. Bonds12

About 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 19953796) has the molecular formula C26H40N4O6 and a molecular weight of 504.63 g/mol. Its IUPAC name is 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID19953796
Molecular FormulaC26H40N4O6
Molecular Weight504.63 g/mol
Exact Mass504.29
IUPAC Name1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C26H40N4O6/c1-5-16(4)22(29-23(32)19(27)14-17-8-10-18(31)11-9-17)24(33)28-20(13-15(2)3)25(34)30-12-6-7-21(30)26(35)36/h8-11,15-16,19-22,31H,5-7,12-14,27H2,1-4H3,(H,28,33)(H,29,32)(H,35,36)
InChIKeyRTQGNTASJBXIPD-UHFFFAOYSA-N
XLogP1.40
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19954190
1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19954986
(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 132850385
(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12049747
(2S)-1-[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-(3-methylbut-2-enoxy)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 10418399
(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175752307
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 10388879
(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 175761684
2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 19954270
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 44544166
(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-methylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12049754
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18301845

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 19953796) is 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CCC(C)C(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RTQGNTASJBXIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O6/c1-5-16(4)22(29-23(32)19(27)14-17-8-10-18(31)11-9-17)24(33)28-20(13-15(2)3)25(34)30-12-6-7-21(30)26(35)36/h8-11,15-16,19-22,31H,5-7,12-14,27H2,1-4H3,(H,28,33)(H,29,32)(H,35,36).
What are the key properties of 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 504.63 g/mol, XLogP of 1.40, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19953796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).