2-[2-methoxycarbonyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzoic acid

C39H46N6O8 — CID 66620284

IUPAC2-[2-methoxycarbonyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzoic acid
SMILESCOC(=O)c1cc(-c2cnc(C3CCCN3C(=O)OC(C)(C)C)[nH]2)ccc1-c1ccc(-c2cnc(C3CCCN3C(=O)OC(C)(C)C)[nH]2)cc1C(=O)O
InChIInChI=1S/C39H46N6O8/c1-38(2,3)52-36(49)44-16-8-10-30(44)32-40-20-28(42-32)22-12-14-24(26(18-22)34(46)47)25-15-13-23(19-27(25)35(48)51-7)29-21-41-33(43-29)31-11-9-17-45(31)37(50)53-39(4,5)6/h12-15,18-21,30-31H,8-11,16-17H2,1-7H3,(H,40,42)(H,41,43)(H,46,47)
InChIKeyAYQUYMPAZOGJRK-UHFFFAOYSA-N
MW726.83 g/mol
LogP7.76
Rot. Bonds7

About 2-[2-methoxycarbonyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzoic acid

2-[2-methoxycarbonyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzoic acid (PubChem CID 66620284) has the molecular formula C39H46N6O8 and a molecular weight of 726.83 g/mol. Its IUPAC name is 2-[2-methoxycarbonyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-methoxycarbonyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzoic acid
PubChem CID66620284
Molecular FormulaC39H46N6O8
Molecular Weight726.83 g/mol
Exact Mass726.34
IUPAC Name2-[2-methoxycarbonyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzoic acid
SMILESCOC(=O)c1cc(-c2cnc(C3CCCN3C(=O)OC(C)(C)C)[nH]2)ccc1-c1ccc(-c2cnc(C3CCCN3C(=O)OC(C)(C)C)[nH]2)cc1C(=O)O
InChIInChI=1S/C39H46N6O8/c1-38(2,3)52-36(49)44-16-8-10-30(44)32-40-20-28(42-32)22-12-14-24(26(18-22)34(46)47)25-15-13-23(19-27(25)35(48)51-7)29-21-41-33(43-29)31-11-9-17-45(31)37(50)53-39(4,5)6/h12-15,18-21,30-31H,8-11,16-17H2,1-7H3,(H,40,42)(H,41,43)(H,46,47)
InChIKeyAYQUYMPAZOGJRK-UHFFFAOYSA-N
XLogP7.76
TPSA180.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.83
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxycarbonyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzoic acid?
The IUPAC name of 2-[2-methoxycarbonyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzoic acid (CID 66620284) is 2-[2-methoxycarbonyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzoic acid.
What is the SMILES notation for 2-[2-methoxycarbonyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzoic acid?
The canonical SMILES for 2-[2-methoxycarbonyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzoic acid is COC(=O)c1cc(-c2cnc(C3CCCN3C(=O)OC(C)(C)C)[nH]2)ccc1-c1ccc(-c2cnc(C3CCCN3C(=O)OC(C)(C)C)[nH]2)cc1C(=O)O.
What is the InChIKey of 2-[2-methoxycarbonyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzoic acid?
The InChIKey is AYQUYMPAZOGJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N6O8/c1-38(2,3)52-36(49)44-16-8-10-30(44)32-40-20-28(42-32)22-12-14-24(26(18-22)34(46)47)25-15-13-23(19-27(25)35(48)51-7)29-21-41-33(43-29)31-11-9-17-45(31)37(50)53-39(4,5)6/h12-15,18-21,30-31H,8-11,16-17H2,1-7H3,(H,40,42)(H,41,43)(H,46,47).
What are the key properties of 2-[2-methoxycarbonyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzoic acid?
2-[2-methoxycarbonyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzoic acid has a molecular weight of 726.83 g/mol, XLogP of 7.76, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxycarbonyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzoic acid is sourced from PubChem (CID 66620284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).