5-(1H-benzimidazol-2-yl)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylic acid

C39H39F3N6O6 — CID 122601407

IUPAC5-(1H-benzimidazol-2-yl)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)Nc1cncc(F)c1CCC1CN(C(=O)O)C(c2nc3ccccc3[nH]2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C39H39F3N6O6/c1-39(2,3)54-37(50)47-34(33(22-8-12-24(40)13-9-22)23-10-14-25(41)15-11-23)36(49)46-31-19-43-18-28(42)27(31)17-16-26-20-48(38(51)52)32(21-53-26)35-44-29-6-4-5-7-30(29)45-35/h4-15,18-19,26,32-34H,16-17,20-21H2,1-3H3,(H,44,45)(H,46,49)(H,47,50)(H,51,52)
InChIKeyAUWYFURHBNCECU-UHFFFAOYSA-N
MW744.77 g/mol
LogP7.09
Rot. Bonds10

About 5-(1H-benzimidazol-2-yl)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylic acid

5-(1H-benzimidazol-2-yl)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylic acid (PubChem CID 122601407) has the molecular formula C39H39F3N6O6 and a molecular weight of 744.77 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-yl)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-yl)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylic acid
PubChem CID122601407
Molecular FormulaC39H39F3N6O6
Molecular Weight744.77 g/mol
Exact Mass744.29
IUPAC Name5-(1H-benzimidazol-2-yl)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)Nc1cncc(F)c1CCC1CN(C(=O)O)C(c2nc3ccccc3[nH]2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C39H39F3N6O6/c1-39(2,3)54-37(50)47-34(33(22-8-12-24(40)13-9-22)23-10-14-25(41)15-11-23)36(49)46-31-19-43-18-28(42)27(31)17-16-26-20-48(38(51)52)32(21-53-26)35-44-29-6-4-5-7-30(29)45-35/h4-15,18-19,26,32-34H,16-17,20-21H2,1-3H3,(H,44,45)(H,46,49)(H,47,50)(H,51,52)
InChIKeyAUWYFURHBNCECU-UHFFFAOYSA-N
XLogP7.09
TPSA158.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.77
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-yl)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylic acid?
The IUPAC name of 5-(1H-benzimidazol-2-yl)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylic acid (CID 122601407) is 5-(1H-benzimidazol-2-yl)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylic acid.
What is the SMILES notation for 5-(1H-benzimidazol-2-yl)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylic acid?
The canonical SMILES for 5-(1H-benzimidazol-2-yl)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylic acid is CC(C)(C)OC(=O)NC(C(=O)Nc1cncc(F)c1CCC1CN(C(=O)O)C(c2nc3ccccc3[nH]2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 5-(1H-benzimidazol-2-yl)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylic acid?
The InChIKey is AUWYFURHBNCECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F3N6O6/c1-39(2,3)54-37(50)47-34(33(22-8-12-24(40)13-9-22)23-10-14-25(41)15-11-23)36(49)46-31-19-43-18-28(42)27(31)17-16-26-20-48(38(51)52)32(21-53-26)35-44-29-6-4-5-7-30(29)45-35/h4-15,18-19,26,32-34H,16-17,20-21H2,1-3H3,(H,44,45)(H,46,49)(H,47,50)(H,51,52).
What are the key properties of 5-(1H-benzimidazol-2-yl)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylic acid?
5-(1H-benzimidazol-2-yl)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylic acid has a molecular weight of 744.77 g/mol, XLogP of 7.09, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-yl)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 122601407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).