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

C17H25N3O4S — CID 45270686

IUPAC(2S)-1-[(2S)-5-amino-2-(3-thiophen-3-ylpropanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCC[C@H](NC(=O)CCc1ccsc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H25N3O4S/c18-8-1-3-13(16(22)20-9-2-4-14(20)17(23)24)19-15(21)6-5-12-7-10-25-11-12/h7,10-11,13-14H,1-6,8-9,18H2,(H,19,21)(H,23,24)/t13-,14-/m0/s1
InChIKeyVSOUTBCITUQSNS-KBPBESRZSA-N
MW367.47 g/mol
LogP0.98
Rot. Bonds9

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

(2S)-1-[(2S)-5-amino-2-(3-thiophen-3-ylpropanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 45270686) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is (2S)-1-[(2S)-5-amino-2-(3-thiophen-3-ylpropanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-5-amino-2-(3-thiophen-3-ylpropanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID45270686
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name(2S)-1-[(2S)-5-amino-2-(3-thiophen-3-ylpropanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCC[C@H](NC(=O)CCc1ccsc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H25N3O4S/c18-8-1-3-13(16(22)20-9-2-4-14(20)17(23)24)19-15(21)6-5-12-7-10-25-11-12/h7,10-11,13-14H,1-6,8-9,18H2,(H,19,21)(H,23,24)/t13-,14-/m0/s1
InChIKeyVSOUTBCITUQSNS-KBPBESRZSA-N
XLogP0.98
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-5-amino-2-(3-thiophen-3-ylpropanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-5-amino-2-(3-thiophen-3-ylpropanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid (CID 45270686) is (2S)-1-[(2S)-5-amino-2-(3-thiophen-3-ylpropanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-5-amino-2-(3-thiophen-3-ylpropanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-5-amino-2-(3-thiophen-3-ylpropanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid is NCCC[C@H](NC(=O)CCc1ccsc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-5-amino-2-(3-thiophen-3-ylpropanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VSOUTBCITUQSNS-KBPBESRZSA-N. The full InChI is InChI=1S/C17H25N3O4S/c18-8-1-3-13(16(22)20-9-2-4-14(20)17(23)24)19-15(21)6-5-12-7-10-25-11-12/h7,10-11,13-14H,1-6,8-9,18H2,(H,19,21)(H,23,24)/t13-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-5-amino-2-(3-thiophen-3-ylpropanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-5-amino-2-(3-thiophen-3-ylpropanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 367.47 g/mol, XLogP of 0.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-5-amino-2-(3-thiophen-3-ylpropanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 45270686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).