(2R)-1-[(2S)-2-[6-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylethanone

C42H38FN5O6 — CID 58384788

IUPAC(2R)-1-[(2S)-2-[6-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylethanone
SMILESO=C(Cc1ccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@H](O)c5ccccc5)[nH]c4c3)o2)cc1F)[C@@H]1CCCN1C(=O)[C@H](O)c1ccccc1
InChIInChI=1S/C42H38FN5O6/c43-30-21-29(16-15-27(30)23-35(49)33-13-7-19-47(33)41(52)37(50)25-9-3-1-4-10-25)40-44-24-36(54-40)28-17-18-31-32(22-28)46-39(45-31)34-14-8-20-48(34)42(53)38(51)26-11-5-2-6-12-26/h1-6,9-12,15-18,21-22,24,33-34,37-38,50-51H,7-8,13-14,19-20,23H2,(H,45,46)/t33-,34-,37+,38+/m0/s1
InChIKeyLNIAQMWUQYZFKW-QXOULVPSSA-N
MW727.79 g/mol
LogP6.26
Rot. Bonds10

About (2R)-1-[(2S)-2-[6-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylethanone

(2R)-1-[(2S)-2-[6-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylethanone (PubChem CID 58384788) has the molecular formula C42H38FN5O6 and a molecular weight of 727.79 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[6-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[6-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylethanone
PubChem CID58384788
Molecular FormulaC42H38FN5O6
Molecular Weight727.79 g/mol
Exact Mass727.28
IUPAC Name(2R)-1-[(2S)-2-[6-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylethanone
SMILESO=C(Cc1ccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@H](O)c5ccccc5)[nH]c4c3)o2)cc1F)[C@@H]1CCCN1C(=O)[C@H](O)c1ccccc1
InChIInChI=1S/C42H38FN5O6/c43-30-21-29(16-15-27(30)23-35(49)33-13-7-19-47(33)41(52)37(50)25-9-3-1-4-10-25)40-44-24-36(54-40)28-17-18-31-32(22-28)46-39(45-31)34-14-8-20-48(34)42(53)38(51)26-11-5-2-6-12-26/h1-6,9-12,15-18,21-22,24,33-34,37-38,50-51H,7-8,13-14,19-20,23H2,(H,45,46)/t33-,34-,37+,38+/m0/s1
InChIKeyLNIAQMWUQYZFKW-QXOULVPSSA-N
XLogP6.26
TPSA152.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.79
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-1-[(2S)-2-[6-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylethanone with MolForge

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Related Compounds

(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 46893268
methyl N-[(1S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53482405
methyl N-[(1S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53482508
(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]-N-[3-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 58384795
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-ethanone
CID 59237076
N-(1H-benzimidazol-2-ylmethyl)-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide
CID 137657779
(2R,3S,5R)-5-[[4,6-difluoro-5-[4-[4-(1,3-oxazol-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 118231492
US11053243, Example 213
CID 67949560
US10035777, Example 102
CID 118864454
6-[5-(4-Fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-[4-(oxazol-5-yl)phenyl]-1H-benzo[d]imidazole
CID 137553037
N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-4-butyl-8-(1,3-oxazol-2-yl)-2,3-dihydro-1H-quinoxaline-6-carboxamide
CID 10167891
N-[5-(1H-benzimidazol-2-yl)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-1-butyl-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide
CID 10232666

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[6-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylethanone?
The IUPAC name of (2R)-1-[(2S)-2-[6-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylethanone (CID 58384788) is (2R)-1-[(2S)-2-[6-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for (2R)-1-[(2S)-2-[6-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for (2R)-1-[(2S)-2-[6-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylethanone is O=C(Cc1ccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@H](O)c5ccccc5)[nH]c4c3)o2)cc1F)[C@@H]1CCCN1C(=O)[C@H](O)c1ccccc1.
What is the InChIKey of (2R)-1-[(2S)-2-[6-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylethanone?
The InChIKey is LNIAQMWUQYZFKW-QXOULVPSSA-N. The full InChI is InChI=1S/C42H38FN5O6/c43-30-21-29(16-15-27(30)23-35(49)33-13-7-19-47(33)41(52)37(50)25-9-3-1-4-10-25)40-44-24-36(54-40)28-17-18-31-32(22-28)46-39(45-31)34-14-8-20-48(34)42(53)38(51)26-11-5-2-6-12-26/h1-6,9-12,15-18,21-22,24,33-34,37-38,50-51H,7-8,13-14,19-20,23H2,(H,45,46)/t33-,34-,37+,38+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-[6-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylethanone?
(2R)-1-[(2S)-2-[6-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylethanone has a molecular weight of 727.79 g/mol, XLogP of 6.26, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[6-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 58384788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).