(2R)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]-2-thiophen-3-ylpyrrolidine-2-carboxylic acid

C17H26N4O4S — CID 91334842

IUPAC(2R)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]-2-thiophen-3-ylpyrrolidine-2-carboxylic acid
SMILESC[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@]1(C(=O)O)c1ccsc1
InChIInChI=1S/C17H26N4O4S/c1-11(19)14(22)20-13(4-2-7-18)15(23)21-8-3-6-17(21,16(24)25)12-5-9-26-10-12/h5,9-11,13H,2-4,6-8,18-19H2,1H3,(H,20,22)(H,24,25)/t11-,13-,17+/m0/s1
InChIKeyHMRLWCKZNRYVGN-PLQHRBFRSA-N
MW382.49 g/mol
LogP0.22
Rot. Bonds8

About (2R)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]-2-thiophen-3-ylpyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]-2-thiophen-3-ylpyrrolidine-2-carboxylic acid (PubChem CID 91334842) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is (2R)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]-2-thiophen-3-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]-2-thiophen-3-ylpyrrolidine-2-carboxylic acid
PubChem CID91334842
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Name(2R)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]-2-thiophen-3-ylpyrrolidine-2-carboxylic acid
SMILESC[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@]1(C(=O)O)c1ccsc1
InChIInChI=1S/C17H26N4O4S/c1-11(19)14(22)20-13(4-2-7-18)15(23)21-8-3-6-17(21,16(24)25)12-5-9-26-10-12/h5,9-11,13H,2-4,6-8,18-19H2,1H3,(H,20,22)(H,24,25)/t11-,13-,17+/m0/s1
InChIKeyHMRLWCKZNRYVGN-PLQHRBFRSA-N
XLogP0.22
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]-2-thiophen-3-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]-2-thiophen-3-ylpyrrolidine-2-carboxylic acid (CID 91334842) is (2R)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]-2-thiophen-3-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]-2-thiophen-3-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]-2-thiophen-3-ylpyrrolidine-2-carboxylic acid is C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@]1(C(=O)O)c1ccsc1.
What is the InChIKey of (2R)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]-2-thiophen-3-ylpyrrolidine-2-carboxylic acid?
The InChIKey is HMRLWCKZNRYVGN-PLQHRBFRSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-11(19)14(22)20-13(4-2-7-18)15(23)21-8-3-6-17(21,16(24)25)12-5-9-26-10-12/h5,9-11,13H,2-4,6-8,18-19H2,1H3,(H,20,22)(H,24,25)/t11-,13-,17+/m0/s1.
What are the key properties of (2R)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]-2-thiophen-3-ylpyrrolidine-2-carboxylic acid?
(2R)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]-2-thiophen-3-ylpyrrolidine-2-carboxylic acid has a molecular weight of 382.49 g/mol, XLogP of 0.22, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]pentanoyl]-2-thiophen-3-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91334842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).