methyl N-[(2S,3R)-2-amino-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[[(3R)-oxan-3-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate

C36H40ClF3N4O7 — CID 90279012

IUPACmethyl N-[(2S,3R)-2-amino-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[[(3R)-oxan-3-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate
SMILESCOC(=O)N(C(=O)[C@@H](N)C(c1cccc(F)c1)c1ccc(Cl)c(F)c1)c1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)N[C@@H]2CCCOC2)CO1
InChIInChI=1S/C36H40ClF3N4O7/c1-48-36(47)44(34(45)33(41)32(21-5-2-6-23(38)15-21)22-10-13-28(37)30(40)16-22)31-9-3-8-29(39)27(31)12-11-26-17-42-25(19-50-26)20-51-35(46)43-24-7-4-14-49-18-24/h2-3,5-6,8-10,13,15-16,24-26,32-33,42H,4,7,11-12,14,17-20,41H2,1H3,(H,43,46)/t24-,25+,26-,32?,33+/m1/s1
InChIKeyULGSOVKVZAEQMF-XNNRWDAGSA-N
MW733.18 g/mol
LogP5.21
Rot. Bonds11

About methyl N-[(2S,3R)-2-amino-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[[(3R)-oxan-3-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate

methyl N-[(2S,3R)-2-amino-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[[(3R)-oxan-3-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate (PubChem CID 90279012) has the molecular formula C36H40ClF3N4O7 and a molecular weight of 733.18 g/mol. Its IUPAC name is methyl N-[(2S,3R)-2-amino-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[[(3R)-oxan-3-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3R)-2-amino-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[[(3R)-oxan-3-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate
PubChem CID90279012
Molecular FormulaC36H40ClF3N4O7
Molecular Weight733.18 g/mol
Exact Mass732.25
IUPAC Namemethyl N-[(2S,3R)-2-amino-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[[(3R)-oxan-3-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate
SMILESCOC(=O)N(C(=O)[C@@H](N)C(c1cccc(F)c1)c1ccc(Cl)c(F)c1)c1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)N[C@@H]2CCCOC2)CO1
InChIInChI=1S/C36H40ClF3N4O7/c1-48-36(47)44(34(45)33(41)32(21-5-2-6-23(38)15-21)22-10-13-28(37)30(40)16-22)31-9-3-8-29(39)27(31)12-11-26-17-42-25(19-50-26)20-51-35(46)43-24-7-4-14-49-18-24/h2-3,5-6,8-10,13,15-16,24-26,32-33,42H,4,7,11-12,14,17-20,41H2,1H3,(H,43,46)/t24-,25+,26-,32?,33+/m1/s1
InChIKeyULGSOVKVZAEQMF-XNNRWDAGSA-N
XLogP5.21
TPSA141.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.18
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S,3R)-2-amino-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[[(3R)-oxan-3-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-2-amino-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[[(3R)-oxan-3-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate?
The IUPAC name of methyl N-[(2S,3R)-2-amino-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[[(3R)-oxan-3-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate (CID 90279012) is methyl N-[(2S,3R)-2-amino-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[[(3R)-oxan-3-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[(2S,3R)-2-amino-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[[(3R)-oxan-3-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate?
The canonical SMILES for methyl N-[(2S,3R)-2-amino-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[[(3R)-oxan-3-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate is COC(=O)N(C(=O)[C@@H](N)C(c1cccc(F)c1)c1ccc(Cl)c(F)c1)c1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)N[C@@H]2CCCOC2)CO1.
What is the InChIKey of methyl N-[(2S,3R)-2-amino-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[[(3R)-oxan-3-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate?
The InChIKey is ULGSOVKVZAEQMF-XNNRWDAGSA-N. The full InChI is InChI=1S/C36H40ClF3N4O7/c1-48-36(47)44(34(45)33(41)32(21-5-2-6-23(38)15-21)22-10-13-28(37)30(40)16-22)31-9-3-8-29(39)27(31)12-11-26-17-42-25(19-50-26)20-51-35(46)43-24-7-4-14-49-18-24/h2-3,5-6,8-10,13,15-16,24-26,32-33,42H,4,7,11-12,14,17-20,41H2,1H3,(H,43,46)/t24-,25+,26-,32?,33+/m1/s1.
What are the key properties of methyl N-[(2S,3R)-2-amino-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[[(3R)-oxan-3-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate?
methyl N-[(2S,3R)-2-amino-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[[(3R)-oxan-3-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate has a molecular weight of 733.18 g/mol, XLogP of 5.21, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3R)-2-amino-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-[[(3R)-oxan-3-yl]carbamoyloxymethyl]morpholin-2-yl]ethyl]phenyl]carbamate is sourced from PubChem (CID 90279012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).