2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C18H27N7O6 — CID 22652364

IUPAC2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(NC(=O)C(N)CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C18H27N7O6/c1-9(23-15(27)11(19)6-14(20)26)17(29)25-4-2-3-13(25)16(28)24-12(18(30)31)5-10-7-21-8-22-10/h7-9,11-13H,2-6,19H2,1H3,(H2,20,26)(H,21,22)(H,23,27)(H,24,28)(H,30,31)
InChIKeyBDYQCSWHWFTMLI-UHFFFAOYSA-N
MW437.46 g/mol
LogP-2.78
Rot. Bonds10

About 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 22652364) has the molecular formula C18H27N7O6 and a molecular weight of 437.46 g/mol. Its IUPAC name is 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID22652364
Molecular FormulaC18H27N7O6
Molecular Weight437.46 g/mol
Exact Mass437.20
IUPAC Name2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(NC(=O)C(N)CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C18H27N7O6/c1-9(23-15(27)11(19)6-14(20)26)17(29)25-4-2-3-13(25)16(28)24-12(18(30)31)5-10-7-21-8-22-10/h7-9,11-13H,2-6,19H2,1H3,(H2,20,26)(H,21,22)(H,23,27)(H,24,28)(H,30,31)
InChIKeyBDYQCSWHWFTMLI-UHFFFAOYSA-N
XLogP-2.78
TPSA213.60 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.46
LogP ≤ 5-2.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic 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

3-amino-4-[[1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246794
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
(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 45376713
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
3-amino-4-[[1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254374
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22657551
3-[(2-amino-4-methylpentanoyl)amino]-4-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 22703928
2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18218498
3-amino-4-[[1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18248388
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
6-amino-2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18492921

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 22652364) is 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(NC(=O)C(N)CC(N)=O)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is BDYQCSWHWFTMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O6/c1-9(23-15(27)11(19)6-14(20)26)17(29)25-4-2-3-13(25)16(28)24-12(18(30)31)5-10-7-21-8-22-10/h7-9,11-13H,2-6,19H2,1H3,(H2,20,26)(H,21,22)(H,23,27)(H,24,28)(H,30,31).
What are the key properties of 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 437.46 g/mol, XLogP of -2.78, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 22652364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).