1-[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C15H22N6O5 — CID 18221268

IUPAC1-[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C15H22N6O5/c16-9(4-8-6-18-7-19-8)13(23)20-10(5-12(17)22)14(24)21-3-1-2-11(21)15(25)26/h6-7,9-11H,1-5,16H2,(H2,17,22)(H,18,19)(H,20,23)(H,25,26)
InChIKeyOBTMRGFRLJBSFI-UHFFFAOYSA-N
MW366.38 g/mol
LogP-2.28
Rot. Bonds8

About 1-[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

1-[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18221268) has the molecular formula C15H22N6O5 and a molecular weight of 366.38 g/mol. Its IUPAC name is 1-[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18221268
Molecular FormulaC15H22N6O5
Molecular Weight366.38 g/mol
Exact Mass366.17
IUPAC Name1-[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C15H22N6O5/c16-9(4-8-6-18-7-19-8)13(23)20-10(5-12(17)22)14(24)21-3-1-2-11(21)15(25)26/h6-7,9-11H,1-5,16H2,(H2,17,22)(H,18,19)(H,20,23)(H,25,26)
InChIKeyOBTMRGFRLJBSFI-UHFFFAOYSA-N
XLogP-2.28
TPSA184.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 5-2.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18493903
1-[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18496278
1-[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18496118
1-[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 22703417
2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22653163
3-amino-4-[[4-amino-1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247591
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18250011
1-[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18494063
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18496098
1-[2-[[5-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18495280
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-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18255857

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 18221268) is 1-[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is NC(=O)CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OBTMRGFRLJBSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O5/c16-9(4-8-6-18-7-19-8)13(23)20-10(5-12(17)22)14(24)21-3-1-2-11(21)15(25)26/h6-7,9-11H,1-5,16H2,(H2,17,22)(H,18,19)(H,20,23)(H,25,26).
What are the key properties of 1-[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
1-[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 366.38 g/mol, XLogP of -2.28, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18221268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).