4-[[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyl-ethylamino]-[5-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyl]oxybut-2-ynyl-[5-[1-hydroxy-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

C76H58F3N13O11 — CID 87761643

IUPAC4-[[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyl-ethylamino]-[5-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyl]oxybut-2-ynyl-[5-[1-hydroxy-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESCCN(C(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1)N(C(=O)OCC#CCN(C(=O)O)c1nc2cc(C3(O)c4ccccc4C(=O)N3c3cccc(C(F)(F)F)c3)ccc2[nH]1)c1nc2cc(C3(O)c4ccccc4C(=O)N3[C@H](C)c3ccccc3)ccc2[nH]1
InChIInChI=1S/C76H58F3N13O11/c1-3-89(70(96)86-67-80-58-34-31-47(40-61(58)81-67)73(100)55-28-13-10-25-52(55)64(93)88(73)43-45-19-6-4-7-20-45)92(69-83-60-36-32-48(41-63(60)85-69)74(101)56-29-14-11-26-53(56)65(94)90(74)44(2)46-21-8-5-9-22-46)72(99)103-38-17-16-37-87(71(97)98)68-82-59-35-33-49(42-62(59)84-68)75(102)57-30-15-12-27-54(57)66(95)91(75)51-24-18-23-50(39-51)76(77,78)79/h4-15,18-36,39-42,44,100-102H,3,37-38,43H2,1-2H3,(H,82,84)(H,83,85)(H,97,98)(H2,80,81,86,96)/t44-,73?,74?,75?/m1/s1
InChIKeyZFMZZVYGKNPKFZ-GIHDGADYSA-N
MW1386.37 g/mol
LogP12.05
Rot. Bonds14

About 4-[[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyl-ethylamino]-[5-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyl]oxybut-2-ynyl-[5-[1-hydroxy-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

4-[[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyl-ethylamino]-[5-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyl]oxybut-2-ynyl-[5-[1-hydroxy-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 87761643) has the molecular formula C76H58F3N13O11 and a molecular weight of 1386.37 g/mol. Its IUPAC name is 4-[[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyl-ethylamino]-[5-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyl]oxybut-2-ynyl-[5-[1-hydroxy-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name4-[[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyl-ethylamino]-[5-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyl]oxybut-2-ynyl-[5-[1-hydroxy-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
PubChem CID87761643
Molecular FormulaC76H58F3N13O11
Molecular Weight1386.37 g/mol
Exact Mass1385.43
IUPAC Name4-[[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyl-ethylamino]-[5-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyl]oxybut-2-ynyl-[5-[1-hydroxy-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESCCN(C(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1)N(C(=O)OCC#CCN(C(=O)O)c1nc2cc(C3(O)c4ccccc4C(=O)N3c3cccc(C(F)(F)F)c3)ccc2[nH]1)c1nc2cc(C3(O)c4ccccc4C(=O)N3[C@H](C)c3ccccc3)ccc2[nH]1
InChIInChI=1S/C76H58F3N13O11/c1-3-89(70(96)86-67-80-58-34-31-47(40-61(58)81-67)73(100)55-28-13-10-25-52(55)64(93)88(73)43-45-19-6-4-7-20-45)92(69-83-60-36-32-48(41-63(60)85-69)74(101)56-29-14-11-26-53(56)65(94)90(74)44(2)46-21-8-5-9-22-46)72(99)103-38-17-16-37-87(71(97)98)68-82-59-35-33-49(42-62(59)84-68)75(102)57-30-15-12-27-54(57)66(95)91(75)51-24-18-23-50(39-51)76(77,78)79/h4-15,18-36,39-42,44,100-102H,3,37-38,43H2,1-2H3,(H,82,84)(H,83,85)(H,97,98)(H2,80,81,86,96)/t44-,73?,74?,75?/m1/s1
InChIKeyZFMZZVYGKNPKFZ-GIHDGADYSA-N
XLogP12.05
TPSA310.08 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001386.37
LogP ≤ 512.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyl-ethylamino]-[5-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyl]oxybut-2-ynyl-[5-[1-hydroxy-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyl-ethylamino]-[5-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyl]oxybut-2-ynyl-[5-[1-hydroxy-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of 4-[[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyl-ethylamino]-[5-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyl]oxybut-2-ynyl-[5-[1-hydroxy-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (CID 87761643) is 4-[[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyl-ethylamino]-[5-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyl]oxybut-2-ynyl-[5-[1-hydroxy-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for 4-[[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyl-ethylamino]-[5-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyl]oxybut-2-ynyl-[5-[1-hydroxy-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for 4-[[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyl-ethylamino]-[5-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyl]oxybut-2-ynyl-[5-[1-hydroxy-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is CCN(C(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1)N(C(=O)OCC#CCN(C(=O)O)c1nc2cc(C3(O)c4ccccc4C(=O)N3c3cccc(C(F)(F)F)c3)ccc2[nH]1)c1nc2cc(C3(O)c4ccccc4C(=O)N3[C@H](C)c3ccccc3)ccc2[nH]1.
What is the InChIKey of 4-[[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyl-ethylamino]-[5-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyl]oxybut-2-ynyl-[5-[1-hydroxy-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is ZFMZZVYGKNPKFZ-GIHDGADYSA-N. The full InChI is InChI=1S/C76H58F3N13O11/c1-3-89(70(96)86-67-80-58-34-31-47(40-61(58)81-67)73(100)55-28-13-10-25-52(55)64(93)88(73)43-45-19-6-4-7-20-45)92(69-83-60-36-32-48(41-63(60)85-69)74(101)56-29-14-11-26-53(56)65(94)90(74)44(2)46-21-8-5-9-22-46)72(99)103-38-17-16-37-87(71(97)98)68-82-59-35-33-49(42-62(59)84-68)75(102)57-30-15-12-27-54(57)66(95)91(75)51-24-18-23-50(39-51)76(77,78)79/h4-15,18-36,39-42,44,100-102H,3,37-38,43H2,1-2H3,(H,82,84)(H,83,85)(H,97,98)(H2,80,81,86,96)/t44-,73?,74?,75?/m1/s1.
What are the key properties of 4-[[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyl-ethylamino]-[5-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyl]oxybut-2-ynyl-[5-[1-hydroxy-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
4-[[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyl-ethylamino]-[5-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyl]oxybut-2-ynyl-[5-[1-hydroxy-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 1386.37 g/mol, XLogP of 12.05, 14 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyl-ethylamino]-[5-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamoyl]oxybut-2-ynyl-[5-[1-hydroxy-3-oxo-2-[3-(trifluoromethyl)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 87761643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).