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

C16H23N3O4S — CID 45269008

IUPAC(2S)-1-[(2S)-5-amino-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCC[C@H](NC(=O)Cc1ccsc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C16H23N3O4S/c17-6-1-3-12(18-14(20)9-11-5-8-24-10-11)15(21)19-7-2-4-13(19)16(22)23/h5,8,10,12-13H,1-4,6-7,9,17H2,(H,18,20)(H,22,23)/t12-,13-/m0/s1
InChIKeySEAAYTQWDFFBIP-STQMWFEESA-N
MW353.44 g/mol
LogP0.59
Rot. Bonds8

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

(2S)-1-[(2S)-5-amino-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 45269008) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is (2S)-1-[(2S)-5-amino-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-5-amino-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID45269008
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name(2S)-1-[(2S)-5-amino-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCC[C@H](NC(=O)Cc1ccsc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C16H23N3O4S/c17-6-1-3-12(18-14(20)9-11-5-8-24-10-11)15(21)19-7-2-4-13(19)16(22)23/h5,8,10,12-13H,1-4,6-7,9,17H2,(H,18,20)(H,22,23)/t12-,13-/m0/s1
InChIKeySEAAYTQWDFFBIP-STQMWFEESA-N
XLogP0.59
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-5-amino-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-5-amino-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid (CID 45269008) is (2S)-1-[(2S)-5-amino-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-5-amino-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-5-amino-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid is NCCC[C@H](NC(=O)Cc1ccsc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-5-amino-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SEAAYTQWDFFBIP-STQMWFEESA-N. The full InChI is InChI=1S/C16H23N3O4S/c17-6-1-3-12(18-14(20)9-11-5-8-24-10-11)15(21)19-7-2-4-13(19)16(22)23/h5,8,10,12-13H,1-4,6-7,9,17H2,(H,18,20)(H,22,23)/t12-,13-/m0/s1.
What are the key properties of (2S)-1-[(2S)-5-amino-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-5-amino-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 353.44 g/mol, XLogP of 0.59, 8 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-[(2-thiophen-3-ylacetyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 45269008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).