4-amino-2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C17H25N7O6 — CID 18488167

IUPAC4-amino-2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESNCC(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C17H25N7O6/c18-6-14(26)22-10(4-9-7-20-8-21-9)16(28)24-3-1-2-12(24)15(27)23-11(17(29)30)5-13(19)25/h7-8,10-12H,1-6,18H2,(H2,19,25)(H,20,21)(H,22,26)(H,23,27)(H,29,30)
InChIKeyOCXGCWBUIKGXFH-UHFFFAOYSA-N
MW423.43 g/mol
LogP-3.17
Rot. Bonds10

About 4-amino-2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

4-amino-2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 18488167) has the molecular formula C17H25N7O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is 4-amino-2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID18488167
Molecular FormulaC17H25N7O6
Molecular Weight423.43 g/mol
Exact Mass423.19
IUPAC Name4-amino-2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESNCC(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C17H25N7O6/c18-6-14(26)22-10(4-9-7-20-8-21-9)16(28)24-3-1-2-12(24)15(27)23-11(17(29)30)5-13(19)25/h7-8,10-12H,1-6,18H2,(H2,19,25)(H,20,21)(H,22,26)(H,23,27)(H,29,30)
InChIKeyOCXGCWBUIKGXFH-UHFFFAOYSA-N
XLogP-3.17
TPSA213.60 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 5-3.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 4-amino-2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18488183
2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18489747
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
(3S)-3-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 25212240
1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18490413
2-[[4-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22657710
4-amino-2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18498356
4-amino-2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18485818
2-[[4-amino-2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18742749
2-[[1-[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18305754
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22657551

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 18488167) is 4-amino-2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is NCC(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is OCXGCWBUIKGXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O6/c18-6-14(26)22-10(4-9-7-20-8-21-9)16(28)24-3-1-2-12(24)15(27)23-11(17(29)30)5-13(19)25/h7-8,10-12H,1-6,18H2,(H2,19,25)(H,20,21)(H,22,26)(H,23,27)(H,29,30).
What are the key properties of 4-amino-2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
4-amino-2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 423.43 g/mol, XLogP of -3.17, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18488167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).