methyl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C49H46FN9O6 — CID 70649710

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)c(F)c4)ccc3c2)[nH]1)c1ccccc1
InChIInChI=1S/C49H46FN9O6/c1-64-48(62)56-42(29-11-5-3-6-12-29)46(60)58-23-9-15-40(58)44-51-27-38(54-44)32-19-22-36-31(25-32)18-21-37(53-36)33-17-20-34(35(50)26-33)39-28-52-45(55-39)41-16-10-24-59(41)47(61)43(57-49(63)65-2)30-13-7-4-8-14-30/h3-8,11-14,17-22,25-28,40-43H,9-10,15-16,23-24H2,1-2H3,(H,51,54)(H,52,55)(H,56,62)(H,57,63)/t40-,41-,42+,43+/m0/s1
InChIKeyYSIBGQMGXMTVOD-SKQWTEPWSA-N
MW875.96 g/mol
LogP8.34
Rot. Bonds11

About methyl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 70649710) has the molecular formula C49H46FN9O6 and a molecular weight of 875.96 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID70649710
Molecular FormulaC49H46FN9O6
Molecular Weight875.96 g/mol
Exact Mass875.36
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)c(F)c4)ccc3c2)[nH]1)c1ccccc1
InChIInChI=1S/C49H46FN9O6/c1-64-48(62)56-42(29-11-5-3-6-12-29)46(60)58-23-9-15-40(58)44-51-27-38(54-44)32-19-22-36-31(25-32)18-21-37(53-36)33-17-20-34(35(50)26-33)39-28-52-45(55-39)41-16-10-24-59(41)47(61)43(57-49(63)65-2)30-13-7-4-8-14-30/h3-8,11-14,17-22,25-28,40-43H,9-10,15-16,23-24H2,1-2H3,(H,51,54)(H,52,55)(H,56,62)(H,57,63)/t40-,41-,42+,43+/m0/s1
InChIKeyYSIBGQMGXMTVOD-SKQWTEPWSA-N
XLogP8.34
TPSA187.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.96
LogP ≤ 58.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-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-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 70649710) is methyl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)c(F)c4)ccc3c2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is YSIBGQMGXMTVOD-SKQWTEPWSA-N. The full InChI is InChI=1S/C49H46FN9O6/c1-64-48(62)56-42(29-11-5-3-6-12-29)46(60)58-23-9-15-40(58)44-51-27-38(54-44)32-19-22-36-31(25-32)18-21-37(53-36)33-17-20-34(35(50)26-33)39-28-52-45(55-39)41-16-10-24-59(41)47(61)43(57-49(63)65-2)30-13-7-4-8-14-30/h3-8,11-14,17-22,25-28,40-43H,9-10,15-16,23-24H2,1-2H3,(H,51,54)(H,52,55)(H,56,62)(H,57,63)/t40-,41-,42+,43+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 875.96 g/mol, XLogP of 8.34, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 70649710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).