1-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide

C39H45F2N5O6S — CID 154612247

IUPAC1-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1[C@H](C(=O)NCCOCCOCCOc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H45F2N5O6S/c40-30-14-13-29(31-26-53-39(44-31)45-17-20-50-21-18-45)36(34(30)41)52-25-24-51-23-22-49-19-15-43-38(48)35(46-16-7-12-32(46)37(42)47)33(27-8-3-1-4-9-27)28-10-5-2-6-11-28/h1-6,8-11,13-14,26,32-33,35H,7,12,15-25H2,(H2,42,47)(H,43,48)/t32?,35-/m0/s1
InChIKeyCRWDYZSRHFDQOB-JXTSYGIPSA-N
MW749.88 g/mol
LogP4.60
Rot. Bonds18

About 1-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide

1-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 154612247) has the molecular formula C39H45F2N5O6S and a molecular weight of 749.88 g/mol. Its IUPAC name is 1-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID154612247
Molecular FormulaC39H45F2N5O6S
Molecular Weight749.88 g/mol
Exact Mass749.31
IUPAC Name1-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1[C@H](C(=O)NCCOCCOCCOc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H45F2N5O6S/c40-30-14-13-29(31-26-53-39(44-31)45-17-20-50-21-18-45)36(34(30)41)52-25-24-51-23-22-49-19-15-43-38(48)35(46-16-7-12-32(46)37(42)47)33(27-8-3-1-4-9-27)28-10-5-2-6-11-28/h1-6,8-11,13-14,26,32-33,35H,7,12,15-25H2,(H2,42,47)(H,43,48)/t32?,35-/m0/s1
InChIKeyCRWDYZSRHFDQOB-JXTSYGIPSA-N
XLogP4.60
TPSA128.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.88
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 154612247) is 1-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1[C@H](C(=O)NCCOCCOCCOc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is CRWDYZSRHFDQOB-JXTSYGIPSA-N. The full InChI is InChI=1S/C39H45F2N5O6S/c40-30-14-13-29(31-26-53-39(44-31)45-17-20-50-21-18-45)36(34(30)41)52-25-24-51-23-22-49-19-15-43-38(48)35(46-16-7-12-32(46)37(42)47)33(27-8-3-1-4-9-27)28-10-5-2-6-11-28/h1-6,8-11,13-14,26,32-33,35H,7,12,15-25H2,(H2,42,47)(H,43,48)/t32?,35-/m0/s1.
What are the key properties of 1-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
1-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 749.88 g/mol, XLogP of 4.60, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[2-[2-[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154612247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).