ethyl 2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate

C22H37F2N3O6 — CID 143818419

IUPACethyl 2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate
SMILESCCOC(=O)C(CC(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H37F2N3O6/c1-8-32-19(30)13(12-15(23)24)25-17(28)14-10-9-11-27(14)18(29)16(21(2,3)4)26-20(31)33-22(5,6)7/h13-16H,8-12H2,1-7H3,(H,25,28)(H,26,31)/t13?,14-,16+/m0/s1
InChIKeyUKCHZILEZHPURO-JGKCFBKVSA-N
MW477.55 g/mol
LogP2.62
Rot. Bonds8

About ethyl 2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate

ethyl 2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate (PubChem CID 143818419) has the molecular formula C22H37F2N3O6 and a molecular weight of 477.55 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate
PubChem CID143818419
Molecular FormulaC22H37F2N3O6
Molecular Weight477.55 g/mol
Exact Mass477.27
IUPAC Nameethyl 2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate
SMILESCCOC(=O)C(CC(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H37F2N3O6/c1-8-32-19(30)13(12-15(23)24)25-17(28)14-10-9-11-27(14)18(29)16(21(2,3)4)26-20(31)33-22(5,6)7/h13-16H,8-12H2,1-7H3,(H,25,28)(H,26,31)/t13?,14-,16+/m0/s1
InChIKeyUKCHZILEZHPURO-JGKCFBKVSA-N
XLogP2.62
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate?
The IUPAC name of ethyl 2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate (CID 143818419) is ethyl 2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate.
What is the SMILES notation for ethyl 2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate?
The canonical SMILES for ethyl 2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate is CCOC(=O)C(CC(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of ethyl 2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate?
The InChIKey is UKCHZILEZHPURO-JGKCFBKVSA-N. The full InChI is InChI=1S/C22H37F2N3O6/c1-8-32-19(30)13(12-15(23)24)25-17(28)14-10-9-11-27(14)18(29)16(21(2,3)4)26-20(31)33-22(5,6)7/h13-16H,8-12H2,1-7H3,(H,25,28)(H,26,31)/t13?,14-,16+/m0/s1.
What are the key properties of ethyl 2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate?
ethyl 2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate has a molecular weight of 477.55 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoate is sourced from PubChem (CID 143818419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).