(2S,4R)-4-[(2-aminoacetyl)amino]-N-[5-(4-chlorophenyl)thiolan-3-yl]pyrrolidine-2-carboxamide

C17H23ClN4O2S — CID 57084869

IUPAC(2S,4R)-4-[(2-aminoacetyl)amino]-N-[5-(4-chlorophenyl)thiolan-3-yl]pyrrolidine-2-carboxamide
SMILESNCC(=O)N[C@H]1CN[C@H](C(=O)NC2CSC(c3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C17H23ClN4O2S/c18-11-3-1-10(2-4-11)15-6-13(9-25-15)22-17(24)14-5-12(8-20-14)21-16(23)7-19/h1-4,12-15,20H,5-9,19H2,(H,21,23)(H,22,24)/t12-,13?,14+,15?/m1/s1
InChIKeySUTMKHJOYLZQBN-JLVJUDLZSA-N
MW382.92 g/mol
LogP0.81
Rot. Bonds5

About (2S,4R)-4-[(2-aminoacetyl)amino]-N-[5-(4-chlorophenyl)thiolan-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(2-aminoacetyl)amino]-N-[5-(4-chlorophenyl)thiolan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 57084869) has the molecular formula C17H23ClN4O2S and a molecular weight of 382.92 g/mol. Its IUPAC name is (2S,4R)-4-[(2-aminoacetyl)amino]-N-[5-(4-chlorophenyl)thiolan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(2-aminoacetyl)amino]-N-[5-(4-chlorophenyl)thiolan-3-yl]pyrrolidine-2-carboxamide
PubChem CID57084869
Molecular FormulaC17H23ClN4O2S
Molecular Weight382.92 g/mol
Exact Mass382.12
IUPAC Name(2S,4R)-4-[(2-aminoacetyl)amino]-N-[5-(4-chlorophenyl)thiolan-3-yl]pyrrolidine-2-carboxamide
SMILESNCC(=O)N[C@H]1CN[C@H](C(=O)NC2CSC(c3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C17H23ClN4O2S/c18-11-3-1-10(2-4-11)15-6-13(9-25-15)22-17(24)14-5-12(8-20-14)21-16(23)7-19/h1-4,12-15,20H,5-9,19H2,(H,21,23)(H,22,24)/t12-,13?,14+,15?/m1/s1
InChIKeySUTMKHJOYLZQBN-JLVJUDLZSA-N
XLogP0.81
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.92
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[5-(4-chlorophenyl)thiolan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[5-(4-chlorophenyl)thiolan-3-yl]pyrrolidine-2-carboxamide (CID 57084869) is (2S,4R)-4-[(2-aminoacetyl)amino]-N-[5-(4-chlorophenyl)thiolan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(2-aminoacetyl)amino]-N-[5-(4-chlorophenyl)thiolan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(2-aminoacetyl)amino]-N-[5-(4-chlorophenyl)thiolan-3-yl]pyrrolidine-2-carboxamide is NCC(=O)N[C@H]1CN[C@H](C(=O)NC2CSC(c3ccc(Cl)cc3)C2)C1.
What is the InChIKey of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[5-(4-chlorophenyl)thiolan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is SUTMKHJOYLZQBN-JLVJUDLZSA-N. The full InChI is InChI=1S/C17H23ClN4O2S/c18-11-3-1-10(2-4-11)15-6-13(9-25-15)22-17(24)14-5-12(8-20-14)21-16(23)7-19/h1-4,12-15,20H,5-9,19H2,(H,21,23)(H,22,24)/t12-,13?,14+,15?/m1/s1.
What are the key properties of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[5-(4-chlorophenyl)thiolan-3-yl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(2-aminoacetyl)amino]-N-[5-(4-chlorophenyl)thiolan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 382.92 g/mol, XLogP of 0.81, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-aminoacetyl)amino]-N-[5-(4-chlorophenyl)thiolan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 57084869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).