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

C41H42N8O4 — CID 58516240

IUPACbenzyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCN(C)[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/C41H42N8O4/c1-47(2)36(30-13-7-4-8-14-30)40(50)48-21-9-15-33(48)37-42-23-31(45-37)28-17-19-29(20-18-28)35-25-44-39(53-35)32-24-43-38(46-32)34-16-10-22-49(34)41(51)52-26-27-11-5-3-6-12-27/h3-8,11-14,17-20,23-25,33-34,36H,9-10,15-16,21-22,26H2,1-2H3,(H,42,45)(H,43,46)/t33-,34-,36+/m0/s1
InChIKeyHIWVUBQPVDKVGD-IXQHYERASA-N
MW710.84 g/mol
LogP7.56
Rot. Bonds10

About benzyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-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-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58516240) has the molecular formula C41H42N8O4 and a molecular weight of 710.84 g/mol. Its IUPAC name is benzyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-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-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58516240
Molecular FormulaC41H42N8O4
Molecular Weight710.84 g/mol
Exact Mass710.33
IUPAC Namebenzyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCN(C)[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/C41H42N8O4/c1-47(2)36(30-13-7-4-8-14-30)40(50)48-21-9-15-33(48)37-42-23-31(45-37)28-17-19-29(20-18-28)35-25-44-39(53-35)32-24-43-38(46-32)34-16-10-22-49(34)41(51)52-26-27-11-5-3-6-12-27/h3-8,11-14,17-20,23-25,33-34,36H,9-10,15-16,21-22,26H2,1-2H3,(H,42,45)(H,43,46)/t33-,34-,36+/m0/s1
InChIKeyHIWVUBQPVDKVGD-IXQHYERASA-N
XLogP7.56
TPSA136.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.84
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-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-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 58516240) is benzyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,3-oxazol-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CN(C)[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-(dimethylamino)-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 HIWVUBQPVDKVGD-IXQHYERASA-N. The full InChI is InChI=1S/C41H42N8O4/c1-47(2)36(30-13-7-4-8-14-30)40(50)48-21-9-15-33(48)37-42-23-31(45-37)28-17-19-29(20-18-28)35-25-44-39(53-35)32-24-43-38(46-32)34-16-10-22-49(34)41(51)52-26-27-11-5-3-6-12-27/h3-8,11-14,17-20,23-25,33-34,36H,9-10,15-16,21-22,26H2,1-2H3,(H,42,45)(H,43,46)/t33-,34-,36+/m0/s1.
What are the key properties of benzyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-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-(dimethylamino)-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 710.84 g/mol, XLogP of 7.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-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 58516240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).