N-[(1R)-2-oxo-1-phenyl-2-[(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]ethyl]acetamide

C35H34N8O3 — CID 59237020

IUPACN-[(1R)-2-oxo-1-phenyl-2-[(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]ethyl]acetamide
SMILESCC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4cccc5[nH]c([C@@H]6CCCN6)nc45)o3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C35H34N8O3/c1-20(44)38-30(21-8-3-2-4-9-21)35(45)43-17-7-13-28(43)33-39-24-15-14-22(18-27(24)41-33)29-19-37-34(46-29)23-10-5-11-25-31(23)42-32(40-25)26-12-6-16-36-26/h2-5,8-11,14-15,18-19,26,28,30,36H,6-7,12-13,16-17H2,1H3,(H,38,44)(H,39,41)(H,40,42)/t26-,28-,30+/m0/s1
InChIKeyBGADYUWUVGFXRO-BTIIJPOSSA-N
MW614.71 g/mol
LogP5.73
Rot. Bonds7

About N-[(1R)-2-oxo-1-phenyl-2-[(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]ethyl]acetamide

N-[(1R)-2-oxo-1-phenyl-2-[(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]ethyl]acetamide (PubChem CID 59237020) has the molecular formula C35H34N8O3 and a molecular weight of 614.71 g/mol. Its IUPAC name is N-[(1R)-2-oxo-1-phenyl-2-[(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]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-2-oxo-1-phenyl-2-[(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]ethyl]acetamide
PubChem CID59237020
Molecular FormulaC35H34N8O3
Molecular Weight614.71 g/mol
Exact Mass614.28
IUPAC NameN-[(1R)-2-oxo-1-phenyl-2-[(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]ethyl]acetamide
SMILESCC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4cccc5[nH]c([C@@H]6CCCN6)nc45)o3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C35H34N8O3/c1-20(44)38-30(21-8-3-2-4-9-21)35(45)43-17-7-13-28(43)33-39-24-15-14-22(18-27(24)41-33)29-19-37-34(46-29)23-10-5-11-25-31(23)42-32(40-25)26-12-6-16-36-26/h2-5,8-11,14-15,18-19,26,28,30,36H,6-7,12-13,16-17H2,1H3,(H,38,44)(H,39,41)(H,40,42)/t26-,28-,30+/m0/s1
InChIKeyBGADYUWUVGFXRO-BTIIJPOSSA-N
XLogP5.73
TPSA144.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.71
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(1R)-2-oxo-1-phenyl-2-[(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]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-oxo-1-phenyl-2-[(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]ethyl]acetamide?
The IUPAC name of N-[(1R)-2-oxo-1-phenyl-2-[(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]ethyl]acetamide (CID 59237020) is N-[(1R)-2-oxo-1-phenyl-2-[(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]ethyl]acetamide.
What is the SMILES notation for N-[(1R)-2-oxo-1-phenyl-2-[(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]ethyl]acetamide?
The canonical SMILES for N-[(1R)-2-oxo-1-phenyl-2-[(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]ethyl]acetamide is CC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4cccc5[nH]c([C@@H]6CCCN6)nc45)o3)cc2[nH]1)c1ccccc1.
What is the InChIKey of N-[(1R)-2-oxo-1-phenyl-2-[(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]ethyl]acetamide?
The InChIKey is BGADYUWUVGFXRO-BTIIJPOSSA-N. The full InChI is InChI=1S/C35H34N8O3/c1-20(44)38-30(21-8-3-2-4-9-21)35(45)43-17-7-13-28(43)33-39-24-15-14-22(18-27(24)41-33)29-19-37-34(46-29)23-10-5-11-25-31(23)42-32(40-25)26-12-6-16-36-26/h2-5,8-11,14-15,18-19,26,28,30,36H,6-7,12-13,16-17H2,1H3,(H,38,44)(H,39,41)(H,40,42)/t26-,28-,30+/m0/s1.
What are the key properties of N-[(1R)-2-oxo-1-phenyl-2-[(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]ethyl]acetamide?
N-[(1R)-2-oxo-1-phenyl-2-[(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]ethyl]acetamide has a molecular weight of 614.71 g/mol, XLogP of 5.73, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-oxo-1-phenyl-2-[(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]ethyl]acetamide is sourced from PubChem (CID 59237020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).