[(3S,6S)-6-[(1S)-1-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate

C36H36F4N4O5 — CID 73437919

IUPAC[(3S,6S)-6-[(1S)-1-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate
SMILESC[C@H](Oc1c(F)cccc1NC(=O)[C@@H](N)C(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H]1CN[C@H](COC(=O)NCc2ccc(F)cc2)CO1
InChIInChI=1S/C36H36F4N4O5/c1-21(31-18-42-28(19-47-31)20-48-36(46)43-17-22-5-11-25(37)12-6-22)49-34-29(40)3-2-4-30(34)44-35(45)33(41)32(23-7-13-26(38)14-8-23)24-9-15-27(39)16-10-24/h2-16,21,28,31-33,42H,17-20,41H2,1H3,(H,43,46)(H,44,45)/t21-,28-,31-,33-/m0/s1
InChIKeyYHAWHUPICIQMLV-PSLOUOKESA-N
MW680.70 g/mol
LogP5.39
Rot. Bonds12

About [(3S,6S)-6-[(1S)-1-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate

[(3S,6S)-6-[(1S)-1-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 73437919) has the molecular formula C36H36F4N4O5 and a molecular weight of 680.70 g/mol. Its IUPAC name is [(3S,6S)-6-[(1S)-1-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(3S,6S)-6-[(1S)-1-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate
PubChem CID73437919
Molecular FormulaC36H36F4N4O5
Molecular Weight680.70 g/mol
Exact Mass680.26
IUPAC Name[(3S,6S)-6-[(1S)-1-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate
SMILESC[C@H](Oc1c(F)cccc1NC(=O)[C@@H](N)C(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H]1CN[C@H](COC(=O)NCc2ccc(F)cc2)CO1
InChIInChI=1S/C36H36F4N4O5/c1-21(31-18-42-28(19-47-31)20-48-36(46)43-17-22-5-11-25(37)12-6-22)49-34-29(40)3-2-4-30(34)44-35(45)33(41)32(23-7-13-26(38)14-8-23)24-9-15-27(39)16-10-24/h2-16,21,28,31-33,42H,17-20,41H2,1H3,(H,43,46)(H,44,45)/t21-,28-,31-,33-/m0/s1
InChIKeyYHAWHUPICIQMLV-PSLOUOKESA-N
XLogP5.39
TPSA123.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.70
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-6-[(1S)-1-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of [(3S,6S)-6-[(1S)-1-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate (CID 73437919) is [(3S,6S)-6-[(1S)-1-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [(3S,6S)-6-[(1S)-1-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for [(3S,6S)-6-[(1S)-1-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate is C[C@H](Oc1c(F)cccc1NC(=O)[C@@H](N)C(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H]1CN[C@H](COC(=O)NCc2ccc(F)cc2)CO1.
What is the InChIKey of [(3S,6S)-6-[(1S)-1-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is YHAWHUPICIQMLV-PSLOUOKESA-N. The full InChI is InChI=1S/C36H36F4N4O5/c1-21(31-18-42-28(19-47-31)20-48-36(46)43-17-22-5-11-25(37)12-6-22)49-34-29(40)3-2-4-30(34)44-35(45)33(41)32(23-7-13-26(38)14-8-23)24-9-15-27(39)16-10-24/h2-16,21,28,31-33,42H,17-20,41H2,1H3,(H,43,46)(H,44,45)/t21-,28-,31-,33-/m0/s1.
What are the key properties of [(3S,6S)-6-[(1S)-1-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
[(3S,6S)-6-[(1S)-1-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 680.70 g/mol, XLogP of 5.39, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-6-[(1S)-1-[2-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 73437919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).