4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid

C19H28N6O7 — CID 18494906

IUPAC4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCC(NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C19H28N6O7/c1-10(19(31)32)23-17(29)14-3-2-6-25(14)18(30)13(4-5-15(26)27)24-16(28)12(20)7-11-8-21-9-22-11/h8-10,12-14H,2-7,20H2,1H3,(H,21,22)(H,23,29)(H,24,28)(H,26,27)(H,31,32)
InChIKeyVKHZPINUVRMUOS-UHFFFAOYSA-N
MW452.47 g/mol
LogP-1.79
Rot. Bonds11

About 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid

4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 18494906) has the molecular formula C19H28N6O7 and a molecular weight of 452.47 g/mol. Its IUPAC name is 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID18494906
Molecular FormulaC19H28N6O7
Molecular Weight452.47 g/mol
Exact Mass452.20
IUPAC Name4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCC(NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C19H28N6O7/c1-10(19(31)32)23-17(29)14-3-2-6-25(14)18(30)13(4-5-15(26)27)24-16(28)12(20)7-11-8-21-9-22-11/h8-10,12-14H,2-7,20H2,1H3,(H,21,22)(H,23,29)(H,24,28)(H,26,27)(H,31,32)
InChIKeyVKHZPINUVRMUOS-UHFFFAOYSA-N
XLogP-1.79
TPSA207.81 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 5-1.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18496104
2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18500490
4-(2-aminopropanoylamino)-5-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18234856
4-amino-5-[[1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18265915
2-[[1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 20832929
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 14389286
2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18498223
2-[[5-amino-2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 18498334
5-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18496110
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 102094805
2-[[1-[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18265910
4-amino-5-[[3-carboxy-1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263935

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid (CID 18494906) is 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid is CC(NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is VKHZPINUVRMUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O7/c1-10(19(31)32)23-17(29)14-3-2-6-25(14)18(30)13(4-5-15(26)27)24-16(28)12(20)7-11-8-21-9-22-11/h8-10,12-14H,2-7,20H2,1H3,(H,21,22)(H,23,29)(H,24,28)(H,26,27)(H,31,32).
What are the key properties of 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid?
4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 452.47 g/mol, XLogP of -1.79, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 18494906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).