tert-butyl (2R,5R)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate

C37H45F3N4O7 — CID 86726337

IUPACtert-butyl (2R,5R)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](CO)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C37H45F3N4O7/c1-36(2,3)50-34(47)43-32(31(22-7-11-24(38)12-8-22)23-9-13-25(39)14-10-23)33(46)42-30-18-41-17-29(40)28(30)16-15-27-19-44(26(20-45)21-49-27)35(48)51-37(4,5)6/h7-14,17-18,26-27,31-32,45H,15-16,19-21H2,1-6H3,(H,42,46)(H,43,47)/t26-,27-,32+/m1/s1
InChIKeyMYCLTPANVAPIGO-BQUQFXLMSA-N
MW714.78 g/mol
LogP6.09
Rot. Bonds10

About tert-butyl (2R,5R)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate

tert-butyl (2R,5R)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate (PubChem CID 86726337) has the molecular formula C37H45F3N4O7 and a molecular weight of 714.78 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
PubChem CID86726337
Molecular FormulaC37H45F3N4O7
Molecular Weight714.78 g/mol
Exact Mass714.32
IUPAC Nametert-butyl (2R,5R)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](CO)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C37H45F3N4O7/c1-36(2,3)50-34(47)43-32(31(22-7-11-24(38)12-8-22)23-9-13-25(39)14-10-23)33(46)42-30-18-41-17-29(40)28(30)16-15-27-19-44(26(20-45)21-49-27)35(48)51-37(4,5)6/h7-14,17-18,26-27,31-32,45H,15-16,19-21H2,1-6H3,(H,42,46)(H,43,47)/t26-,27-,32+/m1/s1
InChIKeyMYCLTPANVAPIGO-BQUQFXLMSA-N
XLogP6.09
TPSA139.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.78
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R,5R)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate (CID 86726337) is tert-butyl (2R,5R)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](CO)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2R,5R)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate?
The InChIKey is MYCLTPANVAPIGO-BQUQFXLMSA-N. The full InChI is InChI=1S/C37H45F3N4O7/c1-36(2,3)50-34(47)43-32(31(22-7-11-24(38)12-8-22)23-9-13-25(39)14-10-23)33(46)42-30-18-41-17-29(40)28(30)16-15-27-19-44(26(20-45)21-49-27)35(48)51-37(4,5)6/h7-14,17-18,26-27,31-32,45H,15-16,19-21H2,1-6H3,(H,42,46)(H,43,47)/t26-,27-,32+/m1/s1.
What are the key properties of tert-butyl (2R,5R)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate?
tert-butyl (2R,5R)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate has a molecular weight of 714.78 g/mol, XLogP of 6.09, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 86726337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).