ethyl (2S)-2-amino-4-[(2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate

C28H38FN5O3 — CID 142633829

IUPACethyl (2S)-2-amino-4-[(2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate
SMILESCCOC(=O)[C@@H](N)CCN1CCC[C@@H]1C(=O)N1CCC[C@H]1CCc1cc2ccc(C#N)cc2n1CCF
InChIInChI=1S/C28H38FN5O3/c1-2-37-28(36)24(31)11-15-32-13-4-6-25(32)27(35)34-14-3-5-22(34)9-10-23-18-21-8-7-20(19-30)17-26(21)33(23)16-12-29/h7-8,17-18,22,24-25H,2-6,9-16,31H2,1H3/t22-,24-,25+/m0/s1
InChIKeyZXJLOGLBUFJHEN-ZKMPZPQNSA-N
MW511.64 g/mol
LogP3.15
Rot. Bonds11

About ethyl (2S)-2-amino-4-[(2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate

ethyl (2S)-2-amino-4-[(2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate (PubChem CID 142633829) has the molecular formula C28H38FN5O3 and a molecular weight of 511.64 g/mol. Its IUPAC name is ethyl (2S)-2-amino-4-[(2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-4-[(2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate
PubChem CID142633829
Molecular FormulaC28H38FN5O3
Molecular Weight511.64 g/mol
Exact Mass511.30
IUPAC Nameethyl (2S)-2-amino-4-[(2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate
SMILESCCOC(=O)[C@@H](N)CCN1CCC[C@@H]1C(=O)N1CCC[C@H]1CCc1cc2ccc(C#N)cc2n1CCF
InChIInChI=1S/C28H38FN5O3/c1-2-37-28(36)24(31)11-15-32-13-4-6-25(32)27(35)34-14-3-5-22(34)9-10-23-18-21-8-7-20(19-30)17-26(21)33(23)16-12-29/h7-8,17-18,22,24-25H,2-6,9-16,31H2,1H3/t22-,24-,25+/m0/s1
InChIKeyZXJLOGLBUFJHEN-ZKMPZPQNSA-N
XLogP3.15
TPSA104.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-amino-4-[(2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-4-[(2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate?
The IUPAC name of ethyl (2S)-2-amino-4-[(2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate (CID 142633829) is ethyl (2S)-2-amino-4-[(2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate.
What is the SMILES notation for ethyl (2S)-2-amino-4-[(2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate?
The canonical SMILES for ethyl (2S)-2-amino-4-[(2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate is CCOC(=O)[C@@H](N)CCN1CCC[C@@H]1C(=O)N1CCC[C@H]1CCc1cc2ccc(C#N)cc2n1CCF.
What is the InChIKey of ethyl (2S)-2-amino-4-[(2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate?
The InChIKey is ZXJLOGLBUFJHEN-ZKMPZPQNSA-N. The full InChI is InChI=1S/C28H38FN5O3/c1-2-37-28(36)24(31)11-15-32-13-4-6-25(32)27(35)34-14-3-5-22(34)9-10-23-18-21-8-7-20(19-30)17-26(21)33(23)16-12-29/h7-8,17-18,22,24-25H,2-6,9-16,31H2,1H3/t22-,24-,25+/m0/s1.
What are the key properties of ethyl (2S)-2-amino-4-[(2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate?
ethyl (2S)-2-amino-4-[(2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate has a molecular weight of 511.64 g/mol, XLogP of 3.15, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-4-[(2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 142633829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).