5-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

C13H22N4O5S — CID 18220022

IUPAC5-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)C1CCCN1C(=O)C(N)CS)C(=O)O
InChIInChI=1S/C13H22N4O5S/c14-7(6-23)12(20)17-5-1-2-9(17)11(19)16-8(13(21)22)3-4-10(15)18/h7-9,23H,1-6,14H2,(H2,15,18)(H,16,19)(H,21,22)
InChIKeyTXCCRYAZQBUCOV-UHFFFAOYSA-N
MW346.41 g/mol
LogP-1.93
Rot. Bonds8

About 5-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

5-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 18220022) has the molecular formula C13H22N4O5S and a molecular weight of 346.41 g/mol. Its IUPAC name is 5-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID18220022
Molecular FormulaC13H22N4O5S
Molecular Weight346.41 g/mol
Exact Mass346.13
IUPAC Name5-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)C1CCCN1C(=O)C(N)CS)C(=O)O
InChIInChI=1S/C13H22N4O5S/c14-7(6-23)12(20)17-5-1-2-9(17)11(19)16-8(13(21)22)3-4-10(15)18/h7-9,23H,1-6,14H2,(H2,15,18)(H,16,19)(H,21,22)
InChIKeyTXCCRYAZQBUCOV-UHFFFAOYSA-N
XLogP-1.93
TPSA155.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 5-1.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 18257165
2-[[5-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 18482478
5-amino-2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 18260098
6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18220027
3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252213
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18260376
2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18220026
2-[[5-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 18307972
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18260155
4-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18260187
6-amino-2-[[1-[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18260362
4-amino-5-[2-[[4-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698224

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (CID 18220022) is 5-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is NC(=O)CCC(NC(=O)C1CCCN1C(=O)C(N)CS)C(=O)O.
What is the InChIKey of 5-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is TXCCRYAZQBUCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O5S/c14-7(6-23)12(20)17-5-1-2-9(17)11(19)16-8(13(21)22)3-4-10(15)18/h7-9,23H,1-6,14H2,(H2,15,18)(H,16,19)(H,21,22).
What are the key properties of 5-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
5-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 346.41 g/mol, XLogP of -1.93, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18220022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).