(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

C17H26N4O4S — CID 11176510

IUPAC(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCC[C@H](NC(=O)[C@@H](N)Cc1ccsc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H26N4O4S/c18-6-1-3-13(16(23)21-7-2-4-14(21)17(24)25)20-15(22)12(19)9-11-5-8-26-10-11/h5,8,10,12-14H,1-4,6-7,9,18-19H2,(H,20,22)(H,24,25)/t12-,13-,14-/m0/s1
InChIKeyNUVYVVIGVXNLNF-IHRRRGAJSA-N
MW382.49 g/mol
LogP-0.08
Rot. Bonds9

About (2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11176510) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is (2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID11176510
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Name(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCC[C@H](NC(=O)[C@@H](N)Cc1ccsc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H26N4O4S/c18-6-1-3-13(16(23)21-7-2-4-14(21)17(24)25)20-15(22)12(19)9-11-5-8-26-10-11/h5,8,10,12-14H,1-4,6-7,9,18-19H2,(H,20,22)(H,24,25)/t12-,13-,14-/m0/s1
InChIKeyNUVYVVIGVXNLNF-IHRRRGAJSA-N
XLogP-0.08
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(S)-2-{[1-((S)-2-Mercapto-3-methyl-butyrylamino)-cyclopentanecarbonyl]-amino}-3-thiophen-3-yl-propionic acid
CID 10572957
H-3Thi-Lys-Pro-OH
CID 11280929
(2S)-1-[(2S)-5-amino-2-(4-thiophen-3-ylbutanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 45268137
(2S)-1-[(2S)-5-amino-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 45269008
(2S)-1-[(2S)-5-amino-2-(3-thiophen-3-ylpropanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 45270686
(2S)-2-[[2-[[[(2S)-2-amino-4-methylsulfanylbutyl]disulfanyl]methyl]-3-thiophen-3-ylpropanoyl]amino]propanoic acid
CID 90683338
2-Acetamido-3-(thiophen-3-YL)propanoic acid
CID 321144
3-Thiophen-3-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 328216
(2S)-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 70478277
(2R)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]-2-thiophen-3-ylpyrrolidine-2-carboxylic acid
CID 91334842
2-(Propanoylamino)-3-thiophen-3-ylpropanoic acid
CID 321164
2-Acetyl-8-(2-thiophen-3-ylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 131660352

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (CID 11176510) is (2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is NCCC[C@H](NC(=O)[C@@H](N)Cc1ccsc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NUVYVVIGVXNLNF-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H26N4O4S/c18-6-1-3-13(16(23)21-7-2-4-14(21)17(24)25)20-15(22)12(19)9-11-5-8-26-10-11/h5,8,10,12-14H,1-4,6-7,9,18-19H2,(H,20,22)(H,24,25)/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 382.49 g/mol, XLogP of -0.08, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-thiophen-3-ylpropanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11176510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).