[(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(2-fluorophenyl)methyl]carbamate

C38H41FN4O6 — CID 86578192

IUPAC[(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(2-fluorophenyl)methyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)NCc2ccccc2F)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H41FN4O6/c1-47-38(46)43-35(34(27-13-4-2-5-14-27)28-15-6-3-7-16-28)36(44)42-33-19-11-9-12-26(33)20-21-31-23-40-30(24-48-31)25-49-37(45)41-22-29-17-8-10-18-32(29)39/h2-19,30-31,34-35,40H,20-25H2,1H3,(H,41,45)(H,42,44)(H,43,46)/t30-,31+,35-/m0/s1
InChIKeyREZQFVKDZPXLLL-WIAUUWKYSA-N
MW668.77 g/mol
LogP5.54
Rot. Bonds13

About [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(2-fluorophenyl)methyl]carbamate

[(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(2-fluorophenyl)methyl]carbamate (PubChem CID 86578192) has the molecular formula C38H41FN4O6 and a molecular weight of 668.77 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(2-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(2-fluorophenyl)methyl]carbamate
PubChem CID86578192
Molecular FormulaC38H41FN4O6
Molecular Weight668.77 g/mol
Exact Mass668.30
IUPAC Name[(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(2-fluorophenyl)methyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)NCc2ccccc2F)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H41FN4O6/c1-47-38(46)43-35(34(27-13-4-2-5-14-27)28-15-6-3-7-16-28)36(44)42-33-19-11-9-12-26(33)20-21-31-23-40-30(24-48-31)25-49-37(45)41-22-29-17-8-10-18-32(29)39/h2-19,30-31,34-35,40H,20-25H2,1H3,(H,41,45)(H,42,44)(H,43,46)/t30-,31+,35-/m0/s1
InChIKeyREZQFVKDZPXLLL-WIAUUWKYSA-N
XLogP5.54
TPSA127.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.77
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(2-fluorophenyl)methyl]carbamate with MolForge

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Related Compounds

N-(2-{2-[(2r,5s)-5-{[(Benzylcarbamoyl)oxy]methyl}morpholin-2-Yl]ethyl}phenyl)-Nalpha-(Methoxycarbonyl)-Beta-Phenyl-L-Phenylalaninamide
CID 119025621
[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluoro-phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 86577848
methyl N-[(1S)-1-benzhydryl-2-[2-[2-[(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]morpholin-2-yl]ethyl]anilino]-2-oxo-ethyl]carbamate
CID 86578227
methyl N-[(1S)-1-benzhydryl-2-oxo-2-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]ethyl]carbamate
CID 86578263
[(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(1R)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 127045007
[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 127045014
[(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(1S)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 127045156
methyl N-[(2S)-1-oxo-3,3-diphenyl-1-[2-[2-[(2R,5S)-5-(propan-2-ylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
CID 127045157
methyl N-[(2S)-1-[2-[2-[(2R,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 127045308
methyl N-[(2S)-1-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 127045309
[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 127045310
[(3S,6R)-6-[2-[2-[[(3S)-4-cyclopropyl-3-phenyl-butanoyl]amino]-6-fluoro-phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 73437688

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(2-fluorophenyl)methyl]carbamate?
The IUPAC name of [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(2-fluorophenyl)methyl]carbamate (CID 86578192) is [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(2-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(2-fluorophenyl)methyl]carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(2-fluorophenyl)methyl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](COC(=O)NCc2ccccc2F)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(2-fluorophenyl)methyl]carbamate?
The InChIKey is REZQFVKDZPXLLL-WIAUUWKYSA-N. The full InChI is InChI=1S/C38H41FN4O6/c1-47-38(46)43-35(34(27-13-4-2-5-14-27)28-15-6-3-7-16-28)36(44)42-33-19-11-9-12-26(33)20-21-31-23-40-30(24-48-31)25-49-37(45)41-22-29-17-8-10-18-32(29)39/h2-19,30-31,34-35,40H,20-25H2,1H3,(H,41,45)(H,42,44)(H,43,46)/t30-,31+,35-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(2-fluorophenyl)methyl]carbamate?
[(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(2-fluorophenyl)methyl]carbamate has a molecular weight of 668.77 g/mol, XLogP of 5.54, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-[(2-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 86578192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).