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

C30H40FN5O4 — CID 142633826

IUPACethyl (2S)-2-acetamido-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](CCN1CCC[C@@H]1C(=O)N1CCC[C@H]1CCc1cc2ccc(C#N)cc2n1CCF)NC(C)=O
InChIInChI=1S/C30H40FN5O4/c1-3-40-30(39)26(33-21(2)37)12-16-34-14-5-7-27(34)29(38)36-15-4-6-24(36)10-11-25-19-23-9-8-22(20-32)18-28(23)35(25)17-13-31/h8-9,18-19,24,26-27H,3-7,10-17H2,1-2H3,(H,33,37)/t24-,26-,27+/m0/s1
InChIKeyXJNUFKOJQVGIHB-DOEKTCAHSA-N
MW553.68 g/mol
LogP3.33
Rot. Bonds12

About ethyl (2S)-2-acetamido-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-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate (PubChem CID 142633826) has the molecular formula C30H40FN5O4 and a molecular weight of 553.68 g/mol. Its IUPAC name is ethyl (2S)-2-acetamido-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-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate
PubChem CID142633826
Molecular FormulaC30H40FN5O4
Molecular Weight553.68 g/mol
Exact Mass553.31
IUPAC Nameethyl (2S)-2-acetamido-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](CCN1CCC[C@@H]1C(=O)N1CCC[C@H]1CCc1cc2ccc(C#N)cc2n1CCF)NC(C)=O
InChIInChI=1S/C30H40FN5O4/c1-3-40-30(39)26(33-21(2)37)12-16-34-14-5-7-27(34)29(38)36-15-4-6-24(36)10-11-25-19-23-9-8-22(20-32)18-28(23)35(25)17-13-31/h8-9,18-19,24,26-27H,3-7,10-17H2,1-2H3,(H,33,37)/t24-,26-,27+/m0/s1
InChIKeyXJNUFKOJQVGIHB-DOEKTCAHSA-N
XLogP3.33
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-acetamido-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-acetamido-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-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate (CID 142633826) is ethyl (2S)-2-acetamido-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-acetamido-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-acetamido-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](CCN1CCC[C@@H]1C(=O)N1CCC[C@H]1CCc1cc2ccc(C#N)cc2n1CCF)NC(C)=O.
What is the InChIKey of ethyl (2S)-2-acetamido-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 XJNUFKOJQVGIHB-DOEKTCAHSA-N. The full InChI is InChI=1S/C30H40FN5O4/c1-3-40-30(39)26(33-21(2)37)12-16-34-14-5-7-27(34)29(38)36-15-4-6-24(36)10-11-25-19-23-9-8-22(20-32)18-28(23)35(25)17-13-31/h8-9,18-19,24,26-27H,3-7,10-17H2,1-2H3,(H,33,37)/t24-,26-,27+/m0/s1.
What are the key properties of ethyl (2S)-2-acetamido-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-acetamido-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 553.68 g/mol, XLogP of 3.33, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetamido-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 142633826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).