4-amino-5-[[3-carboxy-1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C23H30N4O10 — CID 18263945

IUPAC4-amino-5-[[3-carboxy-1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C23H30N4O10/c24-14(7-8-18(29)30)20(33)25-15(11-19(31)32)22(35)27-9-1-2-17(27)21(34)26-16(23(36)37)10-12-3-5-13(28)6-4-12/h3-6,14-17,28H,1-2,7-11,24H2,(H,25,33)(H,26,34)(H,29,30)(H,31,32)(H,36,37)
InChIKeyBZJPQJHTNMRLIC-UHFFFAOYSA-N
MW522.51 g/mol
LogP-1.35
Rot. Bonds13

About 4-amino-5-[[3-carboxy-1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[3-carboxy-1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18263945) has the molecular formula C23H30N4O10 and a molecular weight of 522.51 g/mol. Its IUPAC name is 4-amino-5-[[3-carboxy-1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[3-carboxy-1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID18263945
Molecular FormulaC23H30N4O10
Molecular Weight522.51 g/mol
Exact Mass522.20
IUPAC Name4-amino-5-[[3-carboxy-1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C23H30N4O10/c24-14(7-8-18(29)30)20(33)25-15(11-19(31)32)22(35)27-9-1-2-17(27)21(34)26-16(23(36)37)10-12-3-5-13(28)6-4-12/h3-6,14-17,28H,1-2,7-11,24H2,(H,25,33)(H,26,34)(H,29,30)(H,31,32)(H,36,37)
InChIKeyBZJPQJHTNMRLIC-UHFFFAOYSA-N
XLogP-1.35
TPSA236.66 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.51
LogP ≤ 5-1.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 4-amino-5-[[3-carboxy-1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

4-amino-5-[[1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698077
4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698072
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 175706615
2-[[1-[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18309727
5-[2-[(3-amino-1-carboxy-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 19952283
4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22657739
2-[[1-[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18240010
2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18744596
2-[[1-[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18309740
3-amino-4-[[1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18251588
4-[(2-aminoacetyl)amino]-5-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18487028
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19998617

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[3-carboxy-1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[3-carboxy-1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18263945) is 4-amino-5-[[3-carboxy-1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[3-carboxy-1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[3-carboxy-1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 4-amino-5-[[3-carboxy-1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is BZJPQJHTNMRLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O10/c24-14(7-8-18(29)30)20(33)25-15(11-19(31)32)22(35)27-9-1-2-17(27)21(34)26-16(23(36)37)10-12-3-5-13(28)6-4-12/h3-6,14-17,28H,1-2,7-11,24H2,(H,25,33)(H,26,34)(H,29,30)(H,31,32)(H,36,37).
What are the key properties of 4-amino-5-[[3-carboxy-1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
4-amino-5-[[3-carboxy-1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 522.51 g/mol, XLogP of -1.35, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[3-carboxy-1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18263945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).