(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxamide

C19H22ClN3O2S — CID 155884463

IUPAC(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxamide
SMILESN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(Cl)s1
InChIInChI=1S/C19H22ClN3O2S/c20-17-9-8-14(26-17)12-22-18(24)16-7-4-10-23(16)19(25)15(21)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,15-16H,4,7,10-12,21H2,(H,22,24)/t15-,16+/m1/s1
InChIKeyRAMUDOPEEQUPEA-CVEARBPZSA-N
MW391.92 g/mol
LogP2.58
Rot. Bonds6

About (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 155884463) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID155884463
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC Name(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxamide
SMILESN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(Cl)s1
InChIInChI=1S/C19H22ClN3O2S/c20-17-9-8-14(26-17)12-22-18(24)16-7-4-10-23(16)19(25)15(21)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,15-16H,4,7,10-12,21H2,(H,22,24)/t15-,16+/m1/s1
InChIKeyRAMUDOPEEQUPEA-CVEARBPZSA-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-phenylpropanoyl]-N-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxamide (CID 155884463) is (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxamide is N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(Cl)s1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is RAMUDOPEEQUPEA-CVEARBPZSA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c20-17-9-8-14(26-17)12-22-18(24)16-7-4-10-23(16)19(25)15(21)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,15-16H,4,7,10-12,21H2,(H,22,24)/t15-,16+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(5-chlorothiophen-2-yl)methyl]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-phenylpropanoyl]-N-[(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155884463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).