methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate

C45H46N6O5 — CID 58421391

IUPACmethyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(CCc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)o4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C45H46N6O5/c1-29(32-11-5-3-6-12-32)43(52)51-26-10-16-38(51)42-46-28-39(56-42)33-22-19-30(20-23-33)17-18-31-21-24-35-36(27-31)48-41(47-35)37-15-9-25-50(37)44(53)40(49-45(54)55-2)34-13-7-4-8-14-34/h3-8,11-14,19-24,27-29,37-38,40H,9-10,15-18,25-26H2,1-2H3,(H,47,48)(H,49,54)/t29-,37+,38+,40-/m1/s1
InChIKeyKGXWCOGDRDVSEG-LLXQXAHMSA-N
MW750.90 g/mol
LogP8.23
Rot. Bonds11

About methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate

methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 58421391) has the molecular formula C45H46N6O5 and a molecular weight of 750.90 g/mol. Its IUPAC name is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
PubChem CID58421391
Molecular FormulaC45H46N6O5
Molecular Weight750.90 g/mol
Exact Mass750.35
IUPAC Namemethyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(CCc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)o4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C45H46N6O5/c1-29(32-11-5-3-6-12-32)43(52)51-26-10-16-38(51)42-46-28-39(56-42)33-22-19-30(20-23-33)17-18-31-21-24-35-36(27-31)48-41(47-35)37-15-9-25-50(37)44(53)40(49-45(54)55-2)34-13-7-4-8-14-34/h3-8,11-14,19-24,27-29,37-38,40H,9-10,15-18,25-26H2,1-2H3,(H,47,48)(H,49,54)/t29-,37+,38+,40-/m1/s1
InChIKeyKGXWCOGDRDVSEG-LLXQXAHMSA-N
XLogP8.23
TPSA133.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.90
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (CID 58421391) is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(CCc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)o4)cc3)cc2[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?
The InChIKey is KGXWCOGDRDVSEG-LLXQXAHMSA-N. The full InChI is InChI=1S/C45H46N6O5/c1-29(32-11-5-3-6-12-32)43(52)51-26-10-16-38(51)42-46-28-39(56-42)33-22-19-30(20-23-33)17-18-31-21-24-35-36(27-31)48-41(47-35)37-15-9-25-50(37)44(53)40(49-45(54)55-2)34-13-7-4-8-14-34/h3-8,11-14,19-24,27-29,37-38,40H,9-10,15-18,25-26H2,1-2H3,(H,47,48)(H,49,54)/t29-,37+,38+,40-/m1/s1.
What are the key properties of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?
methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 750.90 g/mol, XLogP of 8.23, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1,3-oxazol-5-yl]phenyl]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 58421391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).