(2S)-2-benzyl-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-carboxylic acid

C41H42N8O4 — CID 67003936

IUPAC(2S)-2-benzyl-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-carboxylic acid
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc(-c4cnc([C@@]5(Cc6ccccc6)CCCN5C(=O)O)[nH]4)o3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C41H42N8O4/c1-47(2)35(30-13-7-4-8-14-30)38(50)48-21-9-15-33(48)36-42-24-31(45-36)28-16-18-29(19-17-28)34-26-43-37(53-34)32-25-44-39(46-32)41(20-10-22-49(41)40(51)52)23-27-11-5-3-6-12-27/h3-8,11-14,16-19,24-26,33,35H,9-10,15,20-23H2,1-2H3,(H,42,45)(H,44,46)(H,51,52)/t33-,35+,41-/m0/s1
InChIKeyAFJMCXBWPCMLNE-LILMULRPSA-N
MW710.84 g/mol
LogP7.30
Rot. Bonds10

About (2S)-2-benzyl-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-carboxylic acid

(2S)-2-benzyl-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-carboxylic acid (PubChem CID 67003936) has the molecular formula C41H42N8O4 and a molecular weight of 710.84 g/mol. Its IUPAC name is (2S)-2-benzyl-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-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-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-carboxylic acid
PubChem CID67003936
Molecular FormulaC41H42N8O4
Molecular Weight710.84 g/mol
Exact Mass710.33
IUPAC Name(2S)-2-benzyl-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-carboxylic acid
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc(-c4cnc([C@@]5(Cc6ccccc6)CCCN5C(=O)O)[nH]4)o3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C41H42N8O4/c1-47(2)35(30-13-7-4-8-14-30)38(50)48-21-9-15-33(48)36-42-24-31(45-36)28-16-18-29(19-17-28)34-26-43-37(53-34)32-25-44-39(46-32)41(20-10-22-49(41)40(51)52)23-27-11-5-3-6-12-27/h3-8,11-14,16-19,24-26,33,35H,9-10,15,20-23H2,1-2H3,(H,42,45)(H,44,46)(H,51,52)/t33-,35+,41-/m0/s1
InChIKeyAFJMCXBWPCMLNE-LILMULRPSA-N
XLogP7.30
TPSA147.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.84
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-benzyl-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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-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-carboxylic acid?
The IUPAC name of (2S)-2-benzyl-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-carboxylic acid (CID 67003936) is (2S)-2-benzyl-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-carboxylic acid.
What is the SMILES notation for (2S)-2-benzyl-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-carboxylic acid?
The canonical SMILES for (2S)-2-benzyl-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-carboxylic acid is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc(-c4cnc([C@@]5(Cc6ccccc6)CCCN5C(=O)O)[nH]4)o3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of (2S)-2-benzyl-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-carboxylic acid?
The InChIKey is AFJMCXBWPCMLNE-LILMULRPSA-N. The full InChI is InChI=1S/C41H42N8O4/c1-47(2)35(30-13-7-4-8-14-30)38(50)48-21-9-15-33(48)36-42-24-31(45-36)28-16-18-29(19-17-28)34-26-43-37(53-34)32-25-44-39(46-32)41(20-10-22-49(41)40(51)52)23-27-11-5-3-6-12-27/h3-8,11-14,16-19,24-26,33,35H,9-10,15,20-23H2,1-2H3,(H,42,45)(H,44,46)(H,51,52)/t33-,35+,41-/m0/s1.
What are the key properties of (2S)-2-benzyl-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-carboxylic acid?
(2S)-2-benzyl-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-carboxylic acid has a molecular weight of 710.84 g/mol, XLogP of 7.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-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-carboxylic acid is sourced from PubChem (CID 67003936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).