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

C21H28N4O8 — CID 18487028

IUPAC4-[(2-aminoacetyl)amino]-5-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESNCC(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C21H28N4O8/c22-11-17(27)23-14(7-8-18(28)29)20(31)25-9-1-2-16(25)19(30)24-15(21(32)33)10-12-3-5-13(26)6-4-12/h3-6,14-16,26H,1-2,7-11,22H2,(H,23,27)(H,24,30)(H,28,29)(H,32,33)
InChIKeyARPXWFVZGDNWOH-UHFFFAOYSA-N
MW464.48 g/mol
LogP-1.20
Rot. Bonds11

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

4-[(2-aminoacetyl)amino]-5-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 18487028) has the molecular formula C21H28N4O8 and a molecular weight of 464.48 g/mol. Its IUPAC name is 4-[(2-aminoacetyl)amino]-5-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(2-aminoacetyl)amino]-5-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID18487028
Molecular FormulaC21H28N4O8
Molecular Weight464.48 g/mol
Exact Mass464.19
IUPAC Name4-[(2-aminoacetyl)amino]-5-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESNCC(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C21H28N4O8/c22-11-17(27)23-14(7-8-18(28)29)20(31)25-9-1-2-16(25)19(30)24-15(21(32)33)10-12-3-5-13(26)6-4-12/h3-6,14-16,26H,1-2,7-11,22H2,(H,23,27)(H,24,30)(H,28,29)(H,32,33)
InChIKeyARPXWFVZGDNWOH-UHFFFAOYSA-N
XLogP-1.20
TPSA199.36 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 5-1.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18492131
(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
1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18487103
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
2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18488183
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
2-[[1-[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18240010
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
2-[[1-[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18487020
2-[[1-[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18488957
2-[[1-[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18309740

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminoacetyl)amino]-5-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of 4-[(2-aminoacetyl)amino]-5-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 18487028) is 4-[(2-aminoacetyl)amino]-5-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 4-[(2-aminoacetyl)amino]-5-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 4-[(2-aminoacetyl)amino]-5-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is NCC(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 4-[(2-aminoacetyl)amino]-5-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is ARPXWFVZGDNWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O8/c22-11-17(27)23-14(7-8-18(28)29)20(31)25-9-1-2-16(25)19(30)24-15(21(32)33)10-12-3-5-13(26)6-4-12/h3-6,14-16,26H,1-2,7-11,22H2,(H,23,27)(H,24,30)(H,28,29)(H,32,33).
What are the key properties of 4-[(2-aminoacetyl)amino]-5-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
4-[(2-aminoacetyl)amino]-5-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 464.48 g/mol, XLogP of -1.20, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminoacetyl)amino]-5-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 18487028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).