(2R)-2-(dimethylamino)-N-[(1S)-1-[5-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]ethyl]-2-phenylacetamide

C41H45N9O3 — CID 58516292

IUPAC(2R)-2-(dimethylamino)-N-[(1S)-1-[5-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]ethyl]-2-phenylacetamide
SMILESC[C@H](NC(=O)[C@@H](c1ccccc1)N(C)C)c1ncc(-c2cccc(-c3cnc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)o3)c2)[nH]1
InChIInChI=1S/C41H45N9O3/c1-26(45-39(51)35(48(2)3)27-14-8-6-9-15-27)37-42-23-31(46-37)29-18-12-19-30(22-29)34-25-44-40(53-34)32-24-43-38(47-32)33-20-13-21-50(33)41(52)36(49(4)5)28-16-10-7-11-17-28/h6-12,14-19,22-26,33,35-36H,13,20-21H2,1-5H3,(H,42,46)(H,43,47)(H,45,51)/t26-,33-,35+,36+/m0/s1
InChIKeyZFRWKVGXPMKESN-NXPMCJEVSA-N
MW711.87 g/mol
LogP6.57
Rot. Bonds12

About (2R)-2-(dimethylamino)-N-[(1S)-1-[5-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]ethyl]-2-phenylacetamide

(2R)-2-(dimethylamino)-N-[(1S)-1-[5-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]ethyl]-2-phenylacetamide (PubChem CID 58516292) has the molecular formula C41H45N9O3 and a molecular weight of 711.87 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-N-[(1S)-1-[5-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]ethyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-N-[(1S)-1-[5-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]ethyl]-2-phenylacetamide
PubChem CID58516292
Molecular FormulaC41H45N9O3
Molecular Weight711.87 g/mol
Exact Mass711.36
IUPAC Name(2R)-2-(dimethylamino)-N-[(1S)-1-[5-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]ethyl]-2-phenylacetamide
SMILESC[C@H](NC(=O)[C@@H](c1ccccc1)N(C)C)c1ncc(-c2cccc(-c3cnc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)o3)c2)[nH]1
InChIInChI=1S/C41H45N9O3/c1-26(45-39(51)35(48(2)3)27-14-8-6-9-15-27)37-42-23-31(46-37)29-18-12-19-30(22-29)34-25-44-40(53-34)32-24-43-38(47-32)33-20-13-21-50(33)41(52)36(49(4)5)28-16-10-7-11-17-28/h6-12,14-19,22-26,33,35-36H,13,20-21H2,1-5H3,(H,42,46)(H,43,47)(H,45,51)/t26-,33-,35+,36+/m0/s1
InChIKeyZFRWKVGXPMKESN-NXPMCJEVSA-N
XLogP6.57
TPSA139.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.87
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-2-(dimethylamino)-N-[(1S)-1-[5-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]ethyl]-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-N-[(1S)-1-[5-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]ethyl]-2-phenylacetamide?
The IUPAC name of (2R)-2-(dimethylamino)-N-[(1S)-1-[5-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]ethyl]-2-phenylacetamide (CID 58516292) is (2R)-2-(dimethylamino)-N-[(1S)-1-[5-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]ethyl]-2-phenylacetamide.
What is the SMILES notation for (2R)-2-(dimethylamino)-N-[(1S)-1-[5-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]ethyl]-2-phenylacetamide?
The canonical SMILES for (2R)-2-(dimethylamino)-N-[(1S)-1-[5-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]ethyl]-2-phenylacetamide is C[C@H](NC(=O)[C@@H](c1ccccc1)N(C)C)c1ncc(-c2cccc(-c3cnc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)o3)c2)[nH]1.
What is the InChIKey of (2R)-2-(dimethylamino)-N-[(1S)-1-[5-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]ethyl]-2-phenylacetamide?
The InChIKey is ZFRWKVGXPMKESN-NXPMCJEVSA-N. The full InChI is InChI=1S/C41H45N9O3/c1-26(45-39(51)35(48(2)3)27-14-8-6-9-15-27)37-42-23-31(46-37)29-18-12-19-30(22-29)34-25-44-40(53-34)32-24-43-38(47-32)33-20-13-21-50(33)41(52)36(49(4)5)28-16-10-7-11-17-28/h6-12,14-19,22-26,33,35-36H,13,20-21H2,1-5H3,(H,42,46)(H,43,47)(H,45,51)/t26-,33-,35+,36+/m0/s1.
What are the key properties of (2R)-2-(dimethylamino)-N-[(1S)-1-[5-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]ethyl]-2-phenylacetamide?
(2R)-2-(dimethylamino)-N-[(1S)-1-[5-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]ethyl]-2-phenylacetamide has a molecular weight of 711.87 g/mol, XLogP of 6.57, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-N-[(1S)-1-[5-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]ethyl]-2-phenylacetamide is sourced from PubChem (CID 58516292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).