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-[(2,2,2-trifluoroethoxycarbonylamino)methyl]morpholine-4-carboxylate

C40H47F6N5O8 — CID 90076245

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-[(2,2,2-trifluoroethoxycarbonylamino)methyl]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](CNC(=O)OCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C40H47F6N5O8/c1-38(2,3)58-36(54)50-33(32(23-7-11-25(41)12-8-23)24-9-13-26(42)14-10-24)34(52)49-31-19-47-18-30(43)29(31)16-15-28-20-51(37(55)59-39(4,5)6)27(21-56-28)17-48-35(53)57-22-40(44,45)46/h7-14,18-19,27-28,32-33H,15-17,20-22H2,1-6H3,(H,48,53)(H,49,52)(H,50,54)/t27-,28-,33+/m1/s1
InChIKeyOGQLUYJAGHXIMA-HRBORTPRSA-N
MW839.83 g/mol
LogP7.39
Rot. Bonds12

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-[(2,2,2-trifluoroethoxycarbonylamino)methyl]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-[(2,2,2-trifluoroethoxycarbonylamino)methyl]morpholine-4-carboxylate (PubChem CID 90076245) has the molecular formula C40H47F6N5O8 and a molecular weight of 839.83 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-[(2,2,2-trifluoroethoxycarbonylamino)methyl]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-[(2,2,2-trifluoroethoxycarbonylamino)methyl]morpholine-4-carboxylate
PubChem CID90076245
Molecular FormulaC40H47F6N5O8
Molecular Weight839.83 g/mol
Exact Mass839.33
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-[(2,2,2-trifluoroethoxycarbonylamino)methyl]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](CNC(=O)OCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C40H47F6N5O8/c1-38(2,3)58-36(54)50-33(32(23-7-11-25(41)12-8-23)24-9-13-26(42)14-10-24)34(52)49-31-19-47-18-30(43)29(31)16-15-28-20-51(37(55)59-39(4,5)6)27(21-56-28)17-48-35(53)57-22-40(44,45)46/h7-14,18-19,27-28,32-33H,15-17,20-22H2,1-6H3,(H,48,53)(H,49,52)(H,50,54)/t27-,28-,33+/m1/s1
InChIKeyOGQLUYJAGHXIMA-HRBORTPRSA-N
XLogP7.39
TPSA157.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.83
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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-[(2,2,2-trifluoroethoxycarbonylamino)methyl]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-[(2,2,2-trifluoroethoxycarbonylamino)methyl]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-[(2,2,2-trifluoroethoxycarbonylamino)methyl]morpholine-4-carboxylate (CID 90076245) 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-[(2,2,2-trifluoroethoxycarbonylamino)methyl]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-[(2,2,2-trifluoroethoxycarbonylamino)methyl]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-[(2,2,2-trifluoroethoxycarbonylamino)methyl]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](CNC(=O)OCC(F)(F)F)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-[(2,2,2-trifluoroethoxycarbonylamino)methyl]morpholine-4-carboxylate?
The InChIKey is OGQLUYJAGHXIMA-HRBORTPRSA-N. The full InChI is InChI=1S/C40H47F6N5O8/c1-38(2,3)58-36(54)50-33(32(23-7-11-25(41)12-8-23)24-9-13-26(42)14-10-24)34(52)49-31-19-47-18-30(43)29(31)16-15-28-20-51(37(55)59-39(4,5)6)27(21-56-28)17-48-35(53)57-22-40(44,45)46/h7-14,18-19,27-28,32-33H,15-17,20-22H2,1-6H3,(H,48,53)(H,49,52)(H,50,54)/t27-,28-,33+/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-[(2,2,2-trifluoroethoxycarbonylamino)methyl]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-[(2,2,2-trifluoroethoxycarbonylamino)methyl]morpholine-4-carboxylate has a molecular weight of 839.83 g/mol, XLogP of 7.39, 12 rotatable bonds, 3 hydrogen bond donors, and 9 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-[(2,2,2-trifluoroethoxycarbonylamino)methyl]morpholine-4-carboxylate is sourced from PubChem (CID 90076245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).