(2S)-1-[(2S)-5-amino-2-(4-thiophen-3-ylbutanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid

C18H27N3O4S — CID 45268137

IUPAC(2S)-1-[(2S)-5-amino-2-(4-thiophen-3-ylbutanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCC[C@H](NC(=O)CCCc1ccsc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C18H27N3O4S/c19-9-2-5-14(17(23)21-10-3-6-15(21)18(24)25)20-16(22)7-1-4-13-8-11-26-12-13/h8,11-12,14-15H,1-7,9-10,19H2,(H,20,22)(H,24,25)/t14-,15-/m0/s1
InChIKeyOIZXKVNTVBTCQM-GJZGRUSLSA-N
MW381.50 g/mol
LogP1.37
Rot. Bonds10

About (2S)-1-[(2S)-5-amino-2-(4-thiophen-3-ylbutanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-5-amino-2-(4-thiophen-3-ylbutanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 45268137) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is (2S)-1-[(2S)-5-amino-2-(4-thiophen-3-ylbutanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-5-amino-2-(4-thiophen-3-ylbutanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID45268137
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name(2S)-1-[(2S)-5-amino-2-(4-thiophen-3-ylbutanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCC[C@H](NC(=O)CCCc1ccsc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C18H27N3O4S/c19-9-2-5-14(17(23)21-10-3-6-15(21)18(24)25)20-16(22)7-1-4-13-8-11-26-12-13/h8,11-12,14-15H,1-7,9-10,19H2,(H,20,22)(H,24,25)/t14-,15-/m0/s1
InChIKeyOIZXKVNTVBTCQM-GJZGRUSLSA-N
XLogP1.37
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.37
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-(4-thiophen-3-ylbutanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-5-amino-2-(4-thiophen-3-ylbutanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid (CID 45268137) is (2S)-1-[(2S)-5-amino-2-(4-thiophen-3-ylbutanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-5-amino-2-(4-thiophen-3-ylbutanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-5-amino-2-(4-thiophen-3-ylbutanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid is NCCC[C@H](NC(=O)CCCc1ccsc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-5-amino-2-(4-thiophen-3-ylbutanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OIZXKVNTVBTCQM-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H27N3O4S/c19-9-2-5-14(17(23)21-10-3-6-15(21)18(24)25)20-16(22)7-1-4-13-8-11-26-12-13/h8,11-12,14-15H,1-7,9-10,19H2,(H,20,22)(H,24,25)/t14-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S)-5-amino-2-(4-thiophen-3-ylbutanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-5-amino-2-(4-thiophen-3-ylbutanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 381.50 g/mol, XLogP of 1.37, 10 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-(4-thiophen-3-ylbutanoylamino)pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 45268137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).