[6-[2-[2-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-3-yl]methyl acetate

C40H42N6O7S — CID 123266216

IUPAC[6-[2-[2-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-3-yl]methyl acetate
SMILESCOC(=O)NC(C(=O)Nc1ccccc1CCC1CNC(COC(C)=O)C(CSc2nnc(-c3ccncc3)o2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H42N6O7S/c1-26(47)51-24-33-34(25-54-40-46-45-38(53-40)30-19-21-41-22-20-30)52-31(23-42-33)18-17-27-11-9-10-16-32(27)43-37(48)36(44-39(49)50-2)35(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-16,19-22,31,33-36,42H,17-18,23-25H2,1-2H3,(H,43,48)(H,44,49)
InChIKeyMXKKFTHUINVSAJ-UHFFFAOYSA-N
MW750.88 g/mol
LogP5.64
Rot. Bonds15

About [6-[2-[2-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-3-yl]methyl acetate

[6-[2-[2-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-3-yl]methyl acetate (PubChem CID 123266216) has the molecular formula C40H42N6O7S and a molecular weight of 750.88 g/mol. Its IUPAC name is [6-[2-[2-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-3-yl]methyl acetate.

Molecular Properties

Compound Name[6-[2-[2-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-3-yl]methyl acetate
PubChem CID123266216
Molecular FormulaC40H42N6O7S
Molecular Weight750.88 g/mol
Exact Mass750.28
IUPAC Name[6-[2-[2-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-3-yl]methyl acetate
SMILESCOC(=O)NC(C(=O)Nc1ccccc1CCC1CNC(COC(C)=O)C(CSc2nnc(-c3ccncc3)o2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H42N6O7S/c1-26(47)51-24-33-34(25-54-40-46-45-38(53-40)30-19-21-41-22-20-30)52-31(23-42-33)18-17-27-11-9-10-16-32(27)43-37(48)36(44-39(49)50-2)35(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-16,19-22,31,33-36,42H,17-18,23-25H2,1-2H3,(H,43,48)(H,44,49)
InChIKeyMXKKFTHUINVSAJ-UHFFFAOYSA-N
XLogP5.64
TPSA166.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.88
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [6-[2-[2-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-3-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[2-[2-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-3-yl]methyl acetate?
The IUPAC name of [6-[2-[2-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-3-yl]methyl acetate (CID 123266216) is [6-[2-[2-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-3-yl]methyl acetate.
What is the SMILES notation for [6-[2-[2-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-3-yl]methyl acetate?
The canonical SMILES for [6-[2-[2-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-3-yl]methyl acetate is COC(=O)NC(C(=O)Nc1ccccc1CCC1CNC(COC(C)=O)C(CSc2nnc(-c3ccncc3)o2)O1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [6-[2-[2-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-3-yl]methyl acetate?
The InChIKey is MXKKFTHUINVSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N6O7S/c1-26(47)51-24-33-34(25-54-40-46-45-38(53-40)30-19-21-41-22-20-30)52-31(23-42-33)18-17-27-11-9-10-16-32(27)43-37(48)36(44-39(49)50-2)35(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-16,19-22,31,33-36,42H,17-18,23-25H2,1-2H3,(H,43,48)(H,44,49).
What are the key properties of [6-[2-[2-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-3-yl]methyl acetate?
[6-[2-[2-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-3-yl]methyl acetate has a molecular weight of 750.88 g/mol, XLogP of 5.64, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[2-[[2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]morpholin-3-yl]methyl acetate is sourced from PubChem (CID 123266216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).