(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide

C41H38N6O6 — CID 59450004

IUPAC(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@H](O)c5ccccc5)[nH]c4c3)o2)cc1)[C@@H]1CCCN1C(=O)[C@H](O)c1ccccc1
InChIInChI=1S/C41H38N6O6/c48-35(25-9-3-1-4-10-25)40(51)46-21-7-13-32(46)37-44-30-20-17-28(23-31(30)45-37)34-24-42-39(53-34)27-15-18-29(19-16-27)43-38(50)33-14-8-22-47(33)41(52)36(49)26-11-5-2-6-12-26/h1-6,9-12,15-20,23-24,32-33,35-36,48-49H,7-8,13-14,21-22H2,(H,43,50)(H,44,45)/t32-,33-,35+,36+/m0/s1
InChIKeyYSAKMJWULWCJON-WKEQUWASSA-N
MW710.79 g/mol
LogP5.95
Rot. Bonds9

About (2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 59450004) has the molecular formula C41H38N6O6 and a molecular weight of 710.79 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID59450004
Molecular FormulaC41H38N6O6
Molecular Weight710.79 g/mol
Exact Mass710.29
IUPAC Name(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@H](O)c5ccccc5)[nH]c4c3)o2)cc1)[C@@H]1CCCN1C(=O)[C@H](O)c1ccccc1
InChIInChI=1S/C41H38N6O6/c48-35(25-9-3-1-4-10-25)40(51)46-21-7-13-32(46)37-44-30-20-17-28(23-31(30)45-37)34-24-42-39(53-34)27-15-18-29(19-16-27)43-38(50)33-14-8-22-47(33)41(52)36(49)26-11-5-2-6-12-26/h1-6,9-12,15-20,23-24,32-33,35-36,48-49H,7-8,13-14,21-22H2,(H,43,50)(H,44,45)/t32-,33-,35+,36+/m0/s1
InChIKeyYSAKMJWULWCJON-WKEQUWASSA-N
XLogP5.95
TPSA164.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.79
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide
CID 46893533
[3-[2-[6-[2-[3-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-oxo-2-phenylpropylidene]-dimethylazanium
CID 123335117
(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-1-[3-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidin-1-ium-2-carboxamide
CID 87365471
methyl N-[(2S)-1-[(2S)-2-[[5-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-methylphenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46893668
N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2S)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]acetamide
CID 118249745
[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 58533074
(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)-N-[4-[2-[4-[[(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 87352460
1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[3-[4-[[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 123955458
[(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-1-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 67347556
(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[2-[4-[[(2S,4S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-4-methoxypyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-methoxypyrrolidine-2-carboxamide
CID 67312976
2-phenyl-1-[2-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 44814557
(2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 59237070

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide (CID 59450004) is (2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@H](O)c5ccccc5)[nH]c4c3)o2)cc1)[C@@H]1CCCN1C(=O)[C@H](O)c1ccccc1.
What is the InChIKey of (2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is YSAKMJWULWCJON-WKEQUWASSA-N. The full InChI is InChI=1S/C41H38N6O6/c48-35(25-9-3-1-4-10-25)40(51)46-21-7-13-32(46)37-44-30-20-17-28(23-31(30)45-37)34-24-42-39(53-34)27-15-18-29(19-16-27)43-38(50)33-14-8-22-47(33)41(52)36(49)26-11-5-2-6-12-26/h1-6,9-12,15-20,23-24,32-33,35-36,48-49H,7-8,13-14,21-22H2,(H,43,50)(H,44,45)/t32-,33-,35+,36+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 710.79 g/mol, XLogP of 5.95, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59450004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).