[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid

C37H38N6O5 — CID 139384838

IUPAC[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid
SMILESO=C(O)NC(C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](COc2ccc(-n3cncn3)cc2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H38N6O5/c44-36(35(42-37(45)46)34(27-10-3-1-4-11-27)28-12-5-2-6-13-28)41-33-14-8-7-9-26(33)15-18-31-21-38-22-32(48-31)23-47-30-19-16-29(17-20-30)43-25-39-24-40-43/h1-14,16-17,19-20,24-25,31-32,34-35,38,42H,15,18,21-23H2,(H,41,44)(H,45,46)/t31-,32+,35?/m1/s1
InChIKeySLFFZCFRCMYXLU-WMEXPDFDSA-N
MW646.75 g/mol
LogP5.04
Rot. Bonds13

About [1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid

[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid (PubChem CID 139384838) has the molecular formula C37H38N6O5 and a molecular weight of 646.75 g/mol. Its IUPAC name is [1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid
PubChem CID139384838
Molecular FormulaC37H38N6O5
Molecular Weight646.75 g/mol
Exact Mass646.29
IUPAC Name[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid
SMILESO=C(O)NC(C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](COc2ccc(-n3cncn3)cc2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H38N6O5/c44-36(35(42-37(45)46)34(27-10-3-1-4-11-27)28-12-5-2-6-13-28)41-33-14-8-7-9-26(33)15-18-31-21-38-22-32(48-31)23-47-30-19-16-29(17-20-30)43-25-39-24-40-43/h1-14,16-17,19-20,24-25,31-32,34-35,38,42H,15,18,21-23H2,(H,41,44)(H,45,46)/t31-,32+,35?/m1/s1
InChIKeySLFFZCFRCMYXLU-WMEXPDFDSA-N
XLogP5.04
TPSA139.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.75
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid?
The IUPAC name of [1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid (CID 139384838) is [1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid.
What is the SMILES notation for [1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid?
The canonical SMILES for [1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid is O=C(O)NC(C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](COc2ccc(-n3cncn3)cc2)O1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid?
The InChIKey is SLFFZCFRCMYXLU-WMEXPDFDSA-N. The full InChI is InChI=1S/C37H38N6O5/c44-36(35(42-37(45)46)34(27-10-3-1-4-11-27)28-12-5-2-6-13-28)41-33-14-8-7-9-26(33)15-18-31-21-38-22-32(48-31)23-47-30-19-16-29(17-20-30)43-25-39-24-40-43/h1-14,16-17,19-20,24-25,31-32,34-35,38,42H,15,18,21-23H2,(H,41,44)(H,45,46)/t31-,32+,35?/m1/s1.
What are the key properties of [1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid?
[1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid has a molecular weight of 646.75 g/mol, XLogP of 5.04, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-3,3-diphenyl-1-[2-[2-[(2R,6S)-6-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamic acid is sourced from PubChem (CID 139384838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).