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

C41H40N8O6 — CID 67004188

IUPACbenzyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc(-c4cnc([C@@H]5CCCN5C(=O)OCc5ccccc5)[nH]4)o3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C41H40N8O6/c1-53-40(51)47-35(29-12-6-3-7-13-29)39(50)48-20-8-14-32(48)36-42-22-30(45-36)27-16-18-28(19-17-27)34-24-44-38(55-34)31-23-43-37(46-31)33-15-9-21-49(33)41(52)54-25-26-10-4-2-5-11-26/h2-7,10-13,16-19,22-24,32-33,35H,8-9,14-15,20-21,25H2,1H3,(H,42,45)(H,43,46)(H,47,51)/t32-,33-,35+/m0/s1
InChIKeyLLHJVAAAJAFYPJ-RKAQNKOCSA-N
MW740.82 g/mol
LogP7.36
Rot. Bonds10

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

benzyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 67004188) has the molecular formula C41H40N8O6 and a molecular weight of 740.82 g/mol. Its IUPAC name is benzyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID67004188
Molecular FormulaC41H40N8O6
Molecular Weight740.82 g/mol
Exact Mass740.31
IUPAC Namebenzyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc(-c4cnc([C@@H]5CCCN5C(=O)OCc5ccccc5)[nH]4)o3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C41H40N8O6/c1-53-40(51)47-35(29-12-6-3-7-13-29)39(50)48-20-8-14-32(48)36-42-22-30(45-36)27-16-18-28(19-17-27)34-24-44-38(55-34)31-23-43-37(46-31)33-15-9-21-49(33)41(52)54-25-26-10-4-2-5-11-26/h2-7,10-13,16-19,22-24,32-33,35H,8-9,14-15,20-21,25H2,1H3,(H,42,45)(H,43,46)(H,47,51)/t32-,33-,35+/m0/s1
InChIKeyLLHJVAAAJAFYPJ-RKAQNKOCSA-N
XLogP7.36
TPSA171.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.82
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 67004188) is benzyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc(-c4cnc([C@@H]5CCCN5C(=O)OCc5ccccc5)[nH]4)o3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of benzyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is LLHJVAAAJAFYPJ-RKAQNKOCSA-N. The full InChI is InChI=1S/C41H40N8O6/c1-53-40(51)47-35(29-12-6-3-7-13-29)39(50)48-20-8-14-32(48)36-42-22-30(45-36)27-16-18-28(19-17-27)34-24-44-38(55-34)31-23-43-37(46-31)33-15-9-21-49(33)41(52)54-25-26-10-4-2-5-11-26/h2-7,10-13,16-19,22-24,32-33,35H,8-9,14-15,20-21,25H2,1H3,(H,42,45)(H,43,46)(H,47,51)/t32-,33-,35+/m0/s1.
What are the key properties of benzyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 740.82 g/mol, XLogP of 7.36, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67004188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).