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

C36H39F6N5O8 — CID 90279052

IUPAC(2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid
SMILESCC(C)(C)OC(=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/c1-35(2,3)55-33(50)46-30(29(20-4-8-22(37)9-5-20)21-6-10-23(38)11-7-21)31(48)45-28-15-43-14-27(39)26(28)13-12-25-16-47(34(51)52)24(17-53-25)18-54-32(49)44-19-36(40,41)42/h4-11,14-15,24-25,29-30H,12-13,16-19H2,1-3H3,(H,44,49)(H,45,48)(H,46,50)(H,51,52)/t24-,25+,30-/m0/s1
InChIKeyJHHBTQZATBGOMW-FVXXUCQHSA-N
MW783.72 g/mol
LogP6.13
Rot. Bonds12

About (2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid (PubChem CID 90279052) 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-methylpropan-2-yl)oxycarbonylamino]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-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid
PubChem CID90279052
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-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid
SMILESCC(C)(C)OC(=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/c1-35(2,3)55-33(50)46-30(29(20-4-8-22(37)9-5-20)21-6-10-23(38)11-7-21)31(48)45-28-15-43-14-27(39)26(28)13-12-25-16-47(34(51)52)24(17-53-25)18-54-32(49)44-19-36(40,41)42/h4-11,14-15,24-25,29-30H,12-13,16-19H2,1-3H3,(H,44,49)(H,45,48)(H,46,50)(H,51,52)/t24-,25+,30-/m0/s1
InChIKeyJHHBTQZATBGOMW-FVXXUCQHSA-N
XLogP6.13
TPSA168.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.72
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid (CID 90279052) is (2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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-methylpropan-2-yl)oxycarbonylamino]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-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid is CC(C)(C)OC(=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-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid?
The InChIKey is JHHBTQZATBGOMW-FVXXUCQHSA-N. The full InChI is InChI=1S/C36H39F6N5O8/c1-35(2,3)55-33(50)46-30(29(20-4-8-22(37)9-5-20)21-6-10-23(38)11-7-21)31(48)45-28-15-43-14-27(39)26(28)13-12-25-16-47(34(51)52)24(17-53-25)18-54-32(49)44-19-36(40,41)42/h4-11,14-15,24-25,29-30H,12-13,16-19H2,1-3H3,(H,44,49)(H,45,48)(H,46,50)(H,51,52)/t24-,25+,30-/m0/s1.
What are the key properties of (2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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-methylpropan-2-yl)oxycarbonylamino]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 6.13, 12 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-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid is sourced from PubChem (CID 90279052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).