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

C48H50N10O5 — CID 59237083

IUPACmethyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ncc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N6CCN(C)CC6)[nH]c5c4)o3)cccc2[nH]1)c1ccccc1
InChIInChI=1S/C48H50N10O5/c1-55-24-26-56(27-25-55)42(31-14-7-4-8-15-31)47(60)58-23-11-18-37(58)43-50-34-21-20-32(28-36(34)52-43)39-29-49-45(63-39)33-16-9-17-35-41(33)53-44(51-35)38-19-10-22-57(38)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
InChIKeyFUZIJHVGJNMPGZ-PYIDDUTLSA-N
MW846.99 g/mol
LogP7.17
Rot. Bonds10

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

methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 59237083) has the molecular formula C48H50N10O5 and a molecular weight of 846.99 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID59237083
Molecular FormulaC48H50N10O5
Molecular Weight846.99 g/mol
Exact Mass846.40
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ncc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N6CCN(C)CC6)[nH]c5c4)o3)cccc2[nH]1)c1ccccc1
InChIInChI=1S/C48H50N10O5/c1-55-24-26-56(27-25-55)42(31-14-7-4-8-15-31)47(60)58-23-11-18-37(58)43-50-34-21-20-32(28-36(34)52-43)39-29-49-45(63-39)33-16-9-17-35-41(33)53-44(51-35)38-19-10-22-57(38)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
InChIKeyFUZIJHVGJNMPGZ-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-[4-[5-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-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-[4-[5-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 59237083) is methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-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-[4-[5-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ncc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N6CCN(C)CC6)[nH]c5c4)o3)cccc2[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is FUZIJHVGJNMPGZ-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)58-23-11-18-37(58)43-50-34-21-20-32(28-36(34)52-43)39-29-49-45(63-39)33-16-9-17-35-41(33)53-44(51-35)38-19-10-22-57(38)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-[4-[5-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[4-[5-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-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-[4-[5-[2-[(2S)-1-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 59237083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).