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

C18H26N6O7 — CID 18265914

IUPAC4-amino-5-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NCC(=O)O
InChIInChI=1S/C18H26N6O7/c19-11(3-4-14(25)26)16(29)23-12(6-10-7-20-9-22-10)18(31)24-5-1-2-13(24)17(30)21-8-15(27)28/h7,9,11-13H,1-6,8,19H2,(H,20,22)(H,21,30)(H,23,29)(H,25,26)(H,27,28)
InChIKeyBRSSVYKNZJWVNR-UHFFFAOYSA-N
MW438.44 g/mol
LogP-2.18
Rot. Bonds11

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

4-amino-5-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18265914) has the molecular formula C18H26N6O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is 4-amino-5-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID18265914
Molecular FormulaC18H26N6O7
Molecular Weight438.44 g/mol
Exact Mass438.19
IUPAC Name4-amino-5-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NCC(=O)O
InChIInChI=1S/C18H26N6O7/c19-11(3-4-14(25)26)16(29)23-12(6-10-7-20-9-22-10)18(31)24-5-1-2-13(24)17(30)21-8-15(27)28/h7,9,11-13H,1-6,8,19H2,(H,20,22)(H,21,30)(H,23,29)(H,25,26)(H,27,28)
InChIKeyBRSSVYKNZJWVNR-UHFFFAOYSA-N
XLogP-2.18
TPSA207.81 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 5-2.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 4-amino-5-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-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-(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-amino-4-carboxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18265910
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18264615
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
2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18305756
(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid
CID 44609216
(2S)-2-amino-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide
CID 14216890
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18249811
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18265643
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
4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18494906
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18498379

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18265914) is 4-amino-5-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NCC(=O)O.
What is the InChIKey of 4-amino-5-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is BRSSVYKNZJWVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O7/c19-11(3-4-14(25)26)16(29)23-12(6-10-7-20-9-22-10)18(31)24-5-1-2-13(24)17(30)21-8-15(27)28/h7,9,11-13H,1-6,8,19H2,(H,20,22)(H,21,30)(H,23,29)(H,25,26)(H,27,28).
What are the key properties of 4-amino-5-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
4-amino-5-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 438.44 g/mol, XLogP of -2.18, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18265914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).