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

C26H40N4O6 — CID 19954190

IUPAC1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C26H40N4O6/c1-15(2)12-20(28-23(32)19(27)14-17-7-9-18(31)10-8-17)24(33)29-21(13-16(3)4)25(34)30-11-5-6-22(30)26(35)36/h7-10,15-16,19-22,31H,5-6,11-14,27H2,1-4H3,(H,28,32)(H,29,33)(H,35,36)
InChIKeyNPDHDOGMUHSSQH-UHFFFAOYSA-N
MW504.63 g/mol
LogP1.40
Rot. Bonds12

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

1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 19954190) 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]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID19954190
Molecular FormulaC26H40N4O6
Molecular Weight504.63 g/mol
Exact Mass504.29
IUPAC Name1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C26H40N4O6/c1-15(2)12-20(28-23(32)19(27)14-17-7-9-18(31)10-8-17)24(33)29-21(13-16(3)4)25(34)30-11-5-6-22(30)26(35)36/h7-10,15-16,19-22,31H,5-6,11-14,27H2,1-4H3,(H,28,32)(H,29,33)(H,35,36)
InChIKeyNPDHDOGMUHSSQH-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-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19954986
1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19953796
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18301845
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18301805
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18481129
(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
2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 19954270
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 11444215
(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
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18299751
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19949435

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 19954190) is 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CC(C)CC(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]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NPDHDOGMUHSSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O6/c1-15(2)12-20(28-23(32)19(27)14-17-7-9-18(31)10-8-17)24(33)29-21(13-16(3)4)25(34)30-11-5-6-22(30)26(35)36/h7-10,15-16,19-22,31H,5-6,11-14,27H2,1-4H3,(H,28,32)(H,29,33)(H,35,36).
What are the key properties of 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-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]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19954190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).