(2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid

C36H39F6N5O8 — CID 90279004

IUPAC(2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid
SMILESCC(C)COC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN(C(=O)O)[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C36H39F6N5O8/c1-20(2)16-54-34(50)46-31(30(21-3-7-23(37)8-4-21)22-5-9-24(38)10-6-22)32(48)45-29-14-43-13-28(39)27(29)12-11-26-15-47(35(51)52)25(17-53-26)18-55-33(49)44-19-36(40,41)42/h3-10,13-14,20,25-26,30-31H,11-12,15-19H2,1-2H3,(H,44,49)(H,45,48)(H,46,50)(H,51,52)/t25-,26+,31-/m0/s1
InChIKeySLFAVUWRHHESSH-HEHLMWRFSA-N
MW783.72 g/mol
LogP5.99
Rot. Bonds14

About (2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid

(2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid (PubChem CID 90279004) has the molecular formula C36H39F6N5O8 and a molecular weight of 783.72 g/mol. Its IUPAC name is (2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid
PubChem CID90279004
Molecular FormulaC36H39F6N5O8
Molecular Weight783.72 g/mol
Exact Mass783.27
IUPAC Name(2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid
SMILESCC(C)COC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN(C(=O)O)[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C36H39F6N5O8/c1-20(2)16-54-34(50)46-31(30(21-3-7-23(37)8-4-21)22-5-9-24(38)10-6-22)32(48)45-29-14-43-13-28(39)27(29)12-11-26-15-47(35(51)52)25(17-53-26)18-55-33(49)44-19-36(40,41)42/h3-10,13-14,20,25-26,30-31H,11-12,15-19H2,1-2H3,(H,44,49)(H,45,48)(H,46,50)(H,51,52)/t25-,26+,31-/m0/s1
InChIKeySLFAVUWRHHESSH-HEHLMWRFSA-N
XLogP5.99
TPSA168.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.72
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid?
The IUPAC name of (2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid (CID 90279004) is (2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid.
What is the SMILES notation for (2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid?
The canonical SMILES for (2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid is CC(C)COC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN(C(=O)O)[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid?
The InChIKey is SLFAVUWRHHESSH-HEHLMWRFSA-N. The full InChI is InChI=1S/C36H39F6N5O8/c1-20(2)16-54-34(50)46-31(30(21-3-7-23(37)8-4-21)22-5-9-24(38)10-6-22)32(48)45-29-14-43-13-28(39)27(29)12-11-26-15-47(35(51)52)25(17-53-26)18-55-33(49)44-19-36(40,41)42/h3-10,13-14,20,25-26,30-31H,11-12,15-19H2,1-2H3,(H,44,49)(H,45,48)(H,46,50)(H,51,52)/t25-,26+,31-/m0/s1.
What are the key properties of (2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid?
(2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid has a molecular weight of 783.72 g/mol, XLogP of 5.99, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid is sourced from PubChem (CID 90279004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).