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

C39H44F2N6O5S — CID 154612140

IUPAC1-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1[C@H](C(=O)NCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H44F2N6O5S/c40-29-16-15-28(30-25-53-39(45-30)46-20-22-51-23-21-46)36(34(29)41)52-24-32(48)43-17-7-8-18-44-38(50)35(47-19-9-14-31(47)37(42)49)33(26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-6,10-13,15-16,25,31,33,35H,7-9,14,17-24H2,(H2,42,49)(H,43,48)(H,44,50)/t31?,35-/m0/s1
InChIKeyFEGZGRBRMDRHGC-IKAUJVHPSA-N
MW746.88 g/mol
LogP4.47
Rot. Bonds16

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

1-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 154612140) has the molecular formula C39H44F2N6O5S and a molecular weight of 746.88 g/mol. Its IUPAC name is 1-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID154612140
Molecular FormulaC39H44F2N6O5S
Molecular Weight746.88 g/mol
Exact Mass746.31
IUPAC Name1-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1[C@H](C(=O)NCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H44F2N6O5S/c40-29-16-15-28(30-25-53-39(45-30)46-20-22-51-23-21-46)36(34(29)41)52-24-32(48)43-17-7-8-18-44-38(50)35(47-19-9-14-31(47)37(42)49)33(26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-6,10-13,15-16,25,31,33,35H,7-9,14,17-24H2,(H2,42,49)(H,43,48)(H,44,50)/t31?,35-/m0/s1
InChIKeyFEGZGRBRMDRHGC-IKAUJVHPSA-N
XLogP4.47
TPSA139.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.88
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-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-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 154612140) is 1-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1[C@H](C(=O)NCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is FEGZGRBRMDRHGC-IKAUJVHPSA-N. The full InChI is InChI=1S/C39H44F2N6O5S/c40-29-16-15-28(30-25-53-39(45-30)46-20-22-51-23-21-46)36(34(29)41)52-24-32(48)43-17-7-8-18-44-38(50)35(47-19-9-14-31(47)37(42)49)33(26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-6,10-13,15-16,25,31,33,35H,7-9,14,17-24H2,(H2,42,49)(H,43,48)(H,44,50)/t31?,35-/m0/s1.
What are the key properties of 1-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
1-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 746.88 g/mol, XLogP of 4.47, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[4-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]butylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154612140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).