6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid

C26H31N3O8 — CID 123783597

IUPAC6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid
SMILESNC(=O)C(CCCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(O)c2)cc1
InChIInChI=1S/C26H31N3O8/c27-25(36)20(5-2-6-23(32)33)29-26(37)21(12-14-24(34)35)28-22(31)13-9-16-7-10-17(11-8-16)18-3-1-4-19(30)15-18/h1,3-4,7-8,10-11,15,20-21,30H,2,5-6,9,12-14H2,(H2,27,36)(H,28,31)(H,29,37)(H,32,33)(H,34,35)
InChIKeyXGFBEMTUIUNXNU-UHFFFAOYSA-N
MW513.55 g/mol
LogP1.57
Rot. Bonds15

About 6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid

6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid (PubChem CID 123783597) has the molecular formula C26H31N3O8 and a molecular weight of 513.55 g/mol. Its IUPAC name is 6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid
PubChem CID123783597
Molecular FormulaC26H31N3O8
Molecular Weight513.55 g/mol
Exact Mass513.21
IUPAC Name6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid
SMILESNC(=O)C(CCCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(O)c2)cc1
InChIInChI=1S/C26H31N3O8/c27-25(36)20(5-2-6-23(32)33)29-26(37)21(12-14-24(34)35)28-22(31)13-9-16-7-10-17(11-8-16)18-3-1-4-19(30)15-18/h1,3-4,7-8,10-11,15,20-21,30H,2,5-6,9,12-14H2,(H2,27,36)(H,28,31)(H,29,37)(H,32,33)(H,34,35)
InChIKeyXGFBEMTUIUNXNU-UHFFFAOYSA-N
XLogP1.57
TPSA196.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 51.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid with MolForge

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Related Compounds

5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259
(4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
CID 130215550
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215507
5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71075178
5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
CID 71075276
5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71075673
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(phenoxymethyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50991967
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50992043
(4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71108952
(4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 160753422
(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid
CID 147394254

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid?
The IUPAC name of 6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid (CID 123783597) is 6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid?
The canonical SMILES for 6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid is NC(=O)C(CCCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(O)c2)cc1.
What is the InChIKey of 6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid?
The InChIKey is XGFBEMTUIUNXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O8/c27-25(36)20(5-2-6-23(32)33)29-26(37)21(12-14-24(34)35)28-22(31)13-9-16-7-10-17(11-8-16)18-3-1-4-19(30)15-18/h1,3-4,7-8,10-11,15,20-21,30H,2,5-6,9,12-14H2,(H2,27,36)(H,28,31)(H,29,37)(H,32,33)(H,34,35).
What are the key properties of 6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid?
6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid has a molecular weight of 513.55 g/mol, XLogP of 1.57, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 123783597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).