tert-butyl 2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate

C37H44Cl2N6O4 — CID 123823421

IUPACtert-butyl 2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
SMILESCC1CC(c2nc(-c3ccc(-c4ccc(-c5nc(C6CCCN6C(=O)OC(C)(C)C)[nH]c5Cl)cc4)cc3)c(Cl)[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C37H44Cl2N6O4/c1-21-19-27(45(20-21)35(47)49-37(5,6)7)33-41-29(31(39)43-33)25-16-12-23(13-17-25)22-10-14-24(15-11-22)28-30(38)42-32(40-28)26-9-8-18-44(26)34(46)48-36(2,3)4/h10-17,21,26-27H,8-9,18-20H2,1-7H3,(H,40,42)(H,41,43)
InChIKeyHUBZRARRRRLNGG-UHFFFAOYSA-N
MW707.70 g/mol
LogP9.83
Rot. Bonds5

About tert-butyl 2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate

tert-butyl 2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 123823421) has the molecular formula C37H44Cl2N6O4 and a molecular weight of 707.70 g/mol. Its IUPAC name is tert-butyl 2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
PubChem CID123823421
Molecular FormulaC37H44Cl2N6O4
Molecular Weight707.70 g/mol
Exact Mass706.28
IUPAC Nametert-butyl 2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
SMILESCC1CC(c2nc(-c3ccc(-c4ccc(-c5nc(C6CCCN6C(=O)OC(C)(C)C)[nH]c5Cl)cc4)cc3)c(Cl)[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C37H44Cl2N6O4/c1-21-19-27(45(20-21)35(47)49-37(5,6)7)33-41-29(31(39)43-33)25-16-12-23(13-17-25)22-10-14-24(15-11-22)28-30(38)42-32(40-28)26-9-8-18-44(26)34(46)48-36(2,3)4/h10-17,21,26-27H,8-9,18-20H2,1-7H3,(H,40,42)(H,41,43)
InChIKeyHUBZRARRRRLNGG-UHFFFAOYSA-N
XLogP9.83
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.70
LogP ≤ 59.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate (CID 123823421) is tert-butyl 2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate is CC1CC(c2nc(-c3ccc(-c4ccc(-c5nc(C6CCCN6C(=O)OC(C)(C)C)[nH]c5Cl)cc4)cc3)c(Cl)[nH]2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is HUBZRARRRRLNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44Cl2N6O4/c1-21-19-27(45(20-21)35(47)49-37(5,6)7)33-41-29(31(39)43-33)25-16-12-23(13-17-25)22-10-14-24(15-11-22)28-30(38)42-32(40-28)26-9-8-18-44(26)34(46)48-36(2,3)4/h10-17,21,26-27H,8-9,18-20H2,1-7H3,(H,40,42)(H,41,43).
What are the key properties of tert-butyl 2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate?
tert-butyl 2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 707.70 g/mol, XLogP of 9.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 123823421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).