(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

C19H22ClN3O2S — CID 42618122

IUPAC(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESN[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccs1
InChIInChI=1S/C19H22ClN3O2S/c20-14-7-5-13(6-8-14)11-16(21)19(25)23-9-1-4-17(23)18(24)22-12-15-3-2-10-26-15/h2-3,5-8,10,16-17H,1,4,9,11-12,21H2,(H,22,24)/t16-,17+/m1/s1
InChIKeyNRAGBHKEKQXCFW-SJORKVTESA-N
MW391.92 g/mol
LogP2.58
Rot. Bonds6

About (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 42618122) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID42618122
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC Name(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESN[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccs1
InChIInChI=1S/C19H22ClN3O2S/c20-14-7-5-13(6-8-14)11-16(21)19(25)23-9-1-4-17(23)18(24)22-12-15-3-2-10-26-15/h2-3,5-8,10,16-17H,1,4,9,11-12,21H2,(H,22,24)/t16-,17+/m1/s1
InChIKeyNRAGBHKEKQXCFW-SJORKVTESA-N
XLogP2.58
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (CID 42618122) is (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccs1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is NRAGBHKEKQXCFW-SJORKVTESA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c20-14-7-5-13(6-8-14)11-16(21)19(25)23-9-1-4-17(23)18(24)22-12-15-3-2-10-26-15/h2-3,5-8,10,16-17H,1,4,9,11-12,21H2,(H,22,24)/t16-,17+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 391.92 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42618122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).