tert-butyl (2R,6R)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate

C42H46ClN3O6 — CID 140876059

IUPACtert-butyl (2R,6R)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](/C=C/c2ccc(Cl)cc2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H46ClN3O6/c1-42(2,3)52-41(49)46-27-34(25-21-29-19-23-33(43)24-20-29)51-35(28-46)26-22-30-13-11-12-18-36(30)44-39(47)38(45-40(48)50-4)37(31-14-7-5-8-15-31)32-16-9-6-10-17-32/h5-21,23-25,34-35,37-38H,22,26-28H2,1-4H3,(H,44,47)(H,45,48)/b25-21+/t34-,35-,38+/m1/s1
InChIKeyMTIRIYTUDUXILD-WHLNBURVSA-N
MW724.30 g/mol
LogP8.49
Rot. Bonds11

About tert-butyl (2R,6R)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate

tert-butyl (2R,6R)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate (PubChem CID 140876059) has the molecular formula C42H46ClN3O6 and a molecular weight of 724.30 g/mol. Its IUPAC name is tert-butyl (2R,6R)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6R)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate
PubChem CID140876059
Molecular FormulaC42H46ClN3O6
Molecular Weight724.30 g/mol
Exact Mass723.31
IUPAC Nametert-butyl (2R,6R)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](/C=C/c2ccc(Cl)cc2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H46ClN3O6/c1-42(2,3)52-41(49)46-27-34(25-21-29-19-23-33(43)24-20-29)51-35(28-46)26-22-30-13-11-12-18-36(30)44-39(47)38(45-40(48)50-4)37(31-14-7-5-8-15-31)32-16-9-6-10-17-32/h5-21,23-25,34-35,37-38H,22,26-28H2,1-4H3,(H,44,47)(H,45,48)/b25-21+/t34-,35-,38+/m1/s1
InChIKeyMTIRIYTUDUXILD-WHLNBURVSA-N
XLogP8.49
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.30
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,6R)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,6R)-2-[2-(4-chlorophenyl)ethyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid
CID 130275569
tert-butyl (2R,5R)-5-(azidomethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate
CID 86726323
tert-butyl (2R,5R)-5-(1-benzyltetrazol-5-yl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate
CID 140746429
tert-butyl (2R,5R)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]-5-[(4-phenyltriazol-1-yl)methyl]morpholine-4-carboxylate
CID 86726324
methyl N-[(2R,3S)-1-[2-[2-[(2R)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3-phenyl-3-pyridin-4-ylpropan-2-yl]carbamate
CID 163509379
tert-butyl (2R,5R)-5-(1H-indol-2-yl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate
CID 140746415
methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-chlorophenyl)sulfinylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 118187672
tert-butyl (2R,6S)-2-[2-[2-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-fluorophenyl]ethyl]-6-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
CID 118356446
(2R,5R)-5-(hydroxymethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid
CID 90279216
methyl N-[(2S)-1-[2-[2-[(2R,6S)-6-[(4-fluorophenoxy)methyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 118362990
methyl N-[(2S)-4-[2-[2-[(6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate
CID 153118436
methyl N-[1-[2-[2-[6-[(4-bromo-2-fluorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 123825035

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6R)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R,6R)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate (CID 140876059) is tert-butyl (2R,6R)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,6R)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,6R)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](/C=C/c2ccc(Cl)cc2)O1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2R,6R)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate?
The InChIKey is MTIRIYTUDUXILD-WHLNBURVSA-N. The full InChI is InChI=1S/C42H46ClN3O6/c1-42(2,3)52-41(49)46-27-34(25-21-29-19-23-33(43)24-20-29)51-35(28-46)26-22-30-13-11-12-18-36(30)44-39(47)38(45-40(48)50-4)37(31-14-7-5-8-15-31)32-16-9-6-10-17-32/h5-21,23-25,34-35,37-38H,22,26-28H2,1-4H3,(H,44,47)(H,45,48)/b25-21+/t34-,35-,38+/m1/s1.
What are the key properties of tert-butyl (2R,6R)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate?
tert-butyl (2R,6R)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate has a molecular weight of 724.30 g/mol, XLogP of 8.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6R)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylate is sourced from PubChem (CID 140876059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).