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

C41H48F2N6O5S — CID 154612135

IUPAC1-[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1[C@H](C(=O)NCCCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H48F2N6O5S/c42-31-18-17-30(32-27-55-41(47-32)48-22-24-53-25-23-48)38(36(31)43)54-26-34(50)45-19-9-1-2-10-20-46-40(52)37(49-21-11-16-33(49)39(44)51)35(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-8,12-15,17-18,27,33,35,37H,1-2,9-11,16,19-26H2,(H2,44,51)(H,45,50)(H,46,52)/t33?,37-/m0/s1
InChIKeyHLWQNRCFAQTSFL-NYZBEGEVSA-N
MW774.93 g/mol
LogP5.25
Rot. Bonds18

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

1-[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 154612135) has the molecular formula C41H48F2N6O5S and a molecular weight of 774.93 g/mol. Its IUPAC name is 1-[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID154612135
Molecular FormulaC41H48F2N6O5S
Molecular Weight774.93 g/mol
Exact Mass774.34
IUPAC Name1-[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1[C@H](C(=O)NCCCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H48F2N6O5S/c42-31-18-17-30(32-27-55-41(47-32)48-22-24-53-25-23-48)38(36(31)43)54-26-34(50)45-19-9-1-2-10-20-46-40(52)37(49-21-11-16-33(49)39(44)51)35(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-8,12-15,17-18,27,33,35,37H,1-2,9-11,16,19-26H2,(H2,44,51)(H,45,50)(H,46,52)/t33?,37-/m0/s1
InChIKeyHLWQNRCFAQTSFL-NYZBEGEVSA-N
XLogP5.25
TPSA139.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.93
LogP ≤ 55.25
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-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-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-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 154612135) is 1-[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1[C@H](C(=O)NCCCCCCNC(=O)COc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is HLWQNRCFAQTSFL-NYZBEGEVSA-N. The full InChI is InChI=1S/C41H48F2N6O5S/c42-31-18-17-30(32-27-55-41(47-32)48-22-24-53-25-23-48)38(36(31)43)54-26-34(50)45-19-9-1-2-10-20-46-40(52)37(49-21-11-16-33(49)39(44)51)35(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-8,12-15,17-18,27,33,35,37H,1-2,9-11,16,19-26H2,(H2,44,51)(H,45,50)(H,46,52)/t33?,37-/m0/s1.
What are the key properties of 1-[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide?
1-[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 774.93 g/mol, XLogP of 5.25, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[6-[[2-[2,3-difluoro-6-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenoxy]acetyl]amino]hexylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154612135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).