tert-butyl (2S)-2-[6-[2-[3-fluoro-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C35H41FN6O6 — CID 59449958

IUPACtert-butyl (2S)-2-[6-[2-[3-fluoro-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)o2)cc1F
InChIInChI=1S/C35H41FN6O6/c1-34(2,3)47-32(44)41-15-7-9-26(41)29-38-24-14-11-20(18-25(24)39-29)28-19-37-31(46-28)21-12-13-23(22(36)17-21)40-30(43)27-10-8-16-42(27)33(45)48-35(4,5)6/h11-14,17-19,26-27H,7-10,15-16H2,1-6H3,(H,38,39)(H,40,43)/t26-,27-/m0/s1
InChIKeyASTZXXCVQNHDSW-SVBPBHIXSA-N
MW660.75 g/mol
LogP7.43
Rot. Bonds5

About tert-butyl (2S)-2-[6-[2-[3-fluoro-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-[2-[3-fluoro-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59449958) has the molecular formula C35H41FN6O6 and a molecular weight of 660.75 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[2-[3-fluoro-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-[2-[3-fluoro-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59449958
Molecular FormulaC35H41FN6O6
Molecular Weight660.75 g/mol
Exact Mass660.31
IUPAC Nametert-butyl (2S)-2-[6-[2-[3-fluoro-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)o2)cc1F
InChIInChI=1S/C35H41FN6O6/c1-34(2,3)47-32(44)41-15-7-9-26(41)29-38-24-14-11-20(18-25(24)39-29)28-19-37-31(46-28)21-12-13-23(22(36)17-21)40-30(43)27-10-8-16-42(27)33(45)48-35(4,5)6/h11-14,17-19,26-27H,7-10,15-16H2,1-6H3,(H,38,39)(H,40,43)/t26-,27-/m0/s1
InChIKeyASTZXXCVQNHDSW-SVBPBHIXSA-N
XLogP7.43
TPSA142.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.75
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[6-[2-[3-fluoro-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate 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
methyl N-[(1S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491521
methyl N-[(1S)-1-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491528
methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[3,2-b]quinoxalin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127043805
6-[5-(4-Chlorophenyl)-oxazol-2-yl]-2-(2,6-dichlorophenyl)-1H-benzimidazole
CID 25235860
(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-[2-(1,3-oxazol-2-yl)indol-1-yl]acetamide
CID 121272655
2-Benzyl-N-methyl-N-[(4-methyl-1H-imidazol-2-YL)methyl]-1,3-benzoxazole-5-carboxamide
CID 24791476
N-(1H-benzimidazol-2-ylmethyl)-2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]acetamide
CID 137657779

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[2-[3-fluoro-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[6-[2-[3-fluoro-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 59449958) is tert-butyl (2S)-2-[6-[2-[3-fluoro-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[6-[2-[3-fluoro-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[6-[2-[3-fluoro-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)o2)cc1F.
What is the InChIKey of tert-butyl (2S)-2-[6-[2-[3-fluoro-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is ASTZXXCVQNHDSW-SVBPBHIXSA-N. The full InChI is InChI=1S/C35H41FN6O6/c1-34(2,3)47-32(44)41-15-7-9-26(41)29-38-24-14-11-20(18-25(24)39-29)28-19-37-31(46-28)21-12-13-23(22(36)17-21)40-30(43)27-10-8-16-42(27)33(45)48-35(4,5)6/h11-14,17-19,26-27H,7-10,15-16H2,1-6H3,(H,38,39)(H,40,43)/t26-,27-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[6-[2-[3-fluoro-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[6-[2-[3-fluoro-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 660.75 g/mol, XLogP of 7.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[6-[2-[3-fluoro-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59449958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).