benzyl 2-[5-[5-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate

C42H40N8O6 — CID 123592685

IUPACbenzyl 2-[5-[5-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate
SMILESC=C1CCN(C(=O)OCc2ccccc2)C1c1ncc(-c2ncc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)c5ccccc5)[nH]4)cc3)o2)[nH]1
InChIInChI=1S/C42H40N8O6/c1-26-19-21-50(42(53)55-25-27-10-5-3-6-11-27)36(26)38-44-23-32(47-38)39-45-24-34(56-39)29-17-15-28(16-18-29)31-22-43-37(46-31)33-14-9-20-49(33)40(51)35(48-41(52)54-2)30-12-7-4-8-13-30/h3-8,10-13,15-18,22-24,33,35-36H,1,9,14,19-21,25H2,2H3,(H,43,46)(H,44,47)(H,48,52)
InChIKeyBKOYCYIFFPTCMG-UHFFFAOYSA-N
MW752.83 g/mol
LogP7.52
Rot. Bonds10

About benzyl 2-[5-[5-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate

benzyl 2-[5-[5-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate (PubChem CID 123592685) has the molecular formula C42H40N8O6 and a molecular weight of 752.83 g/mol. Its IUPAC name is benzyl 2-[5-[5-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[5-[5-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate
PubChem CID123592685
Molecular FormulaC42H40N8O6
Molecular Weight752.83 g/mol
Exact Mass752.31
IUPAC Namebenzyl 2-[5-[5-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate
SMILESC=C1CCN(C(=O)OCc2ccccc2)C1c1ncc(-c2ncc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)c5ccccc5)[nH]4)cc3)o2)[nH]1
InChIInChI=1S/C42H40N8O6/c1-26-19-21-50(42(53)55-25-27-10-5-3-6-11-27)36(26)38-44-23-32(47-38)39-45-24-34(56-39)29-17-15-28(16-18-29)31-22-43-37(46-31)33-14-9-20-49(33)40(51)35(48-41(52)54-2)30-12-7-4-8-13-30/h3-8,10-13,15-18,22-24,33,35-36H,1,9,14,19-21,25H2,2H3,(H,43,46)(H,44,47)(H,48,52)
InChIKeyBKOYCYIFFPTCMG-UHFFFAOYSA-N
XLogP7.52
TPSA171.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.83
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl 2-[5-[5-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-[5-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[5-[5-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate (CID 123592685) is benzyl 2-[5-[5-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[5-[5-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[5-[5-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate is C=C1CCN(C(=O)OCc2ccccc2)C1c1ncc(-c2ncc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)c5ccccc5)[nH]4)cc3)o2)[nH]1.
What is the InChIKey of benzyl 2-[5-[5-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate?
The InChIKey is BKOYCYIFFPTCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N8O6/c1-26-19-21-50(42(53)55-25-27-10-5-3-6-11-27)36(26)38-44-23-32(47-38)39-45-24-34(56-39)29-17-15-28(16-18-29)31-22-43-37(46-31)33-14-9-20-49(33)40(51)35(48-41(52)54-2)30-12-7-4-8-13-30/h3-8,10-13,15-18,22-24,33,35-36H,1,9,14,19-21,25H2,2H3,(H,43,46)(H,44,47)(H,48,52).
What are the key properties of benzyl 2-[5-[5-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate?
benzyl 2-[5-[5-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate has a molecular weight of 752.83 g/mol, XLogP of 7.52, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-[5-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate is sourced from PubChem (CID 123592685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).