methyl N-[(1R)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C48H50N10O5 — CID 59236981

IUPACmethyl N-[(1R)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4cccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N6CCN(C)CC6)nc45)o3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C48H50N10O5/c1-55-24-26-56(27-25-55)42(31-14-7-4-8-15-31)47(60)58-23-11-19-38(58)44-51-35-17-9-16-33(41(35)53-44)45-49-29-39(63-45)32-20-21-34-36(28-32)52-43(50-34)37-18-10-22-57(37)46(59)40(54-48(61)62-2)30-12-5-3-6-13-30/h3-9,12-17,20-21,28-29,37-38,40,42H,10-11,18-19,22-27H2,1-2H3,(H,50,52)(H,51,53)(H,54,61)/t37-,38-,40+,42+/m0/s1
InChIKeyJHHIIUZMGGVLLS-PYIDDUTLSA-N
MW846.99 g/mol
LogP7.17
Rot. Bonds10

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

methyl N-[(1R)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 59236981) has the molecular formula C48H50N10O5 and a molecular weight of 846.99 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID59236981
Molecular FormulaC48H50N10O5
Molecular Weight846.99 g/mol
Exact Mass846.40
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4cccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N6CCN(C)CC6)nc45)o3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C48H50N10O5/c1-55-24-26-56(27-25-55)42(31-14-7-4-8-15-31)47(60)58-23-11-19-38(58)44-51-35-17-9-16-33(41(35)53-44)45-49-29-39(63-45)32-20-21-34-36(28-32)52-43(50-34)37-18-10-22-57(37)46(59)40(54-48(61)62-2)30-12-5-3-6-13-30/h3-9,12-17,20-21,28-29,37-38,40,42H,10-11,18-19,22-27H2,1-2H3,(H,50,52)(H,51,53)(H,54,61)/t37-,38-,40+,42+/m0/s1
InChIKeyJHHIIUZMGGVLLS-PYIDDUTLSA-N
XLogP7.17
TPSA168.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.99
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 59236981) is methyl N-[(1R)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cnc(-c4cccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N6CCN(C)CC6)nc45)o3)cc2[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is JHHIIUZMGGVLLS-PYIDDUTLSA-N. The full InChI is InChI=1S/C48H50N10O5/c1-55-24-26-56(27-25-55)42(31-14-7-4-8-15-31)47(60)58-23-11-19-38(58)44-51-35-17-9-16-33(41(35)53-44)45-49-29-39(63-45)32-20-21-34-36(28-32)52-43(50-34)37-18-10-22-57(37)46(59)40(54-48(61)62-2)30-12-5-3-6-13-30/h3-9,12-17,20-21,28-29,37-38,40,42H,10-11,18-19,22-27H2,1-2H3,(H,50,52)(H,51,53)(H,54,61)/t37-,38-,40+,42+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 846.99 g/mol, XLogP of 7.17, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 59236981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).