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

C18H28N6O5S — CID 18489747

IUPAC2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCSCCC(NC(=O)CN)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C18H28N6O5S/c1-30-6-4-12(22-15(25)8-19)17(27)24-5-2-3-14(24)16(26)23-13(18(28)29)7-11-9-20-10-21-11/h9-10,12-14H,2-8,19H2,1H3,(H,20,21)(H,22,25)(H,23,26)(H,28,29)
InChIKeyGUKLIZYSLVHXEJ-UHFFFAOYSA-N
MW440.53 g/mol
LogP-1.29
Rot. Bonds11

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

2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18489747) has the molecular formula C18H28N6O5S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID18489747
Molecular FormulaC18H28N6O5S
Molecular Weight440.53 g/mol
Exact Mass440.18
IUPAC Name2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCSCCC(NC(=O)CN)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C18H28N6O5S/c1-30-6-4-12(22-15(25)8-19)17(27)24-5-2-3-14(24)16(26)23-13(18(28)29)7-11-9-20-10-21-11/h9-10,12-14H,2-8,19H2,1H3,(H,20,21)(H,22,25)(H,23,26)(H,28,29)
InChIKeyGUKLIZYSLVHXEJ-UHFFFAOYSA-N
XLogP-1.29
TPSA170.51 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 5-1.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18488167
2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18488183
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18308094
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18742873
2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18218498
4-(2-aminopropanoylamino)-5-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18234856
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19997020
2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18497714
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 19999288
2-[[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18238418
(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 44611536
1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18490413

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18489747) is 2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CSCCC(NC(=O)CN)C(=O)N1CCCC1C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is GUKLIZYSLVHXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O5S/c1-30-6-4-12(22-15(25)8-19)17(27)24-5-2-3-14(24)16(26)23-13(18(28)29)7-11-9-20-10-21-11/h9-10,12-14H,2-8,19H2,1H3,(H,20,21)(H,22,25)(H,23,26)(H,28,29).
What are the key properties of 2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 440.53 g/mol, XLogP of -1.29, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18489747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).