methyl N-[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]phenyl]carbamate

C32H33ClF5N5O6 — CID 90279208

IUPACmethyl N-[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]phenyl]carbamate
SMILESCOC(=O)N(C(=O)[C@@H](N)C(c1ccc(Cl)cc1)c1ccncc1F)c1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C32H33ClF5N5O6/c1-47-31(46)43(29(44)28(39)27(18-5-7-19(33)8-6-18)23-11-12-40-14-25(23)35)26-4-2-3-24(34)22(26)10-9-21-13-41-20(15-48-21)16-49-30(45)42-17-32(36,37)38/h2-8,11-12,14,20-21,27-28,41H,9-10,13,15-17,39H2,1H3,(H,42,45)/t20-,21+,27?,28-/m0/s1
InChIKeyUHUWEDZILPOXLR-SHFPYYRMSA-N
MW714.09 g/mol
LogP4.85
Rot. Bonds11

About methyl N-[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]phenyl]carbamate

methyl N-[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]phenyl]carbamate (PubChem CID 90279208) has the molecular formula C32H33ClF5N5O6 and a molecular weight of 714.09 g/mol. Its IUPAC name is methyl N-[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]phenyl]carbamate
PubChem CID90279208
Molecular FormulaC32H33ClF5N5O6
Molecular Weight714.09 g/mol
Exact Mass713.20
IUPAC Namemethyl N-[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]phenyl]carbamate
SMILESCOC(=O)N(C(=O)[C@@H](N)C(c1ccc(Cl)cc1)c1ccncc1F)c1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C32H33ClF5N5O6/c1-47-31(46)43(29(44)28(39)27(18-5-7-19(33)8-6-18)23-11-12-40-14-25(23)35)26-4-2-3-24(34)22(26)10-9-21-13-41-20(15-48-21)16-49-30(45)42-17-32(36,37)38/h2-8,11-12,14,20-21,27-28,41H,9-10,13,15-17,39H2,1H3,(H,42,45)/t20-,21+,27?,28-/m0/s1
InChIKeyUHUWEDZILPOXLR-SHFPYYRMSA-N
XLogP4.85
TPSA145.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.09
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]phenyl]carbamate?
The IUPAC name of methyl N-[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]phenyl]carbamate (CID 90279208) is methyl N-[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]phenyl]carbamate?
The canonical SMILES for methyl N-[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]phenyl]carbamate is COC(=O)N(C(=O)[C@@H](N)C(c1ccc(Cl)cc1)c1ccncc1F)c1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1.
What is the InChIKey of methyl N-[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]phenyl]carbamate?
The InChIKey is UHUWEDZILPOXLR-SHFPYYRMSA-N. The full InChI is InChI=1S/C32H33ClF5N5O6/c1-47-31(46)43(29(44)28(39)27(18-5-7-19(33)8-6-18)23-11-12-40-14-25(23)35)26-4-2-3-24(34)22(26)10-9-21-13-41-20(15-48-21)16-49-30(45)42-17-32(36,37)38/h2-8,11-12,14,20-21,27-28,41H,9-10,13,15-17,39H2,1H3,(H,42,45)/t20-,21+,27?,28-/m0/s1.
What are the key properties of methyl N-[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]phenyl]carbamate?
methyl N-[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]phenyl]carbamate has a molecular weight of 714.09 g/mol, XLogP of 4.85, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]-N-[3-fluoro-2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]phenyl]carbamate is sourced from PubChem (CID 90279208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).