methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C48H50FN9O7 — CID 67949418

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc4F)ncc3c2)[nH]1)C1CCOCC1
InChIInChI=1S/C48H50FN9O7/c1-63-47(61)55-41(28-8-4-3-5-9-28)45(59)57-18-6-11-40(57)44-52-27-38(54-44)32-14-15-34(35(49)23-32)36-24-30-12-13-31(22-33(30)25-50-36)37-26-51-43(53-37)39-10-7-19-58(39)46(60)42(56-48(62)64-2)29-16-20-65-21-17-29/h3-5,8-9,12-15,22-27,29,39-42H,6-7,10-11,16-21H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t39-,40-,41+,42-/m0/s1
InChIKeyUIBKMAPPFKDYJL-GFUJKPJOSA-N
MW883.98 g/mol
LogP7.40
Rot. Bonds11

About methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 67949418) has the molecular formula C48H50FN9O7 and a molecular weight of 883.98 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID67949418
Molecular FormulaC48H50FN9O7
Molecular Weight883.98 g/mol
Exact Mass883.38
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc4F)ncc3c2)[nH]1)C1CCOCC1
InChIInChI=1S/C48H50FN9O7/c1-63-47(61)55-41(28-8-4-3-5-9-28)45(59)57-18-6-11-40(57)44-52-27-38(54-44)32-14-15-34(35(49)23-32)36-24-30-12-13-31(22-33(30)25-50-36)37-26-51-43(53-37)39-10-7-19-58(39)46(60)42(56-48(62)64-2)29-16-20-65-21-17-29/h3-5,8-9,12-15,22-27,29,39-42H,6-7,10-11,16-21H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t39-,40-,41+,42-/m0/s1
InChIKeyUIBKMAPPFKDYJL-GFUJKPJOSA-N
XLogP7.40
TPSA196.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.98
LogP ≤ 57.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-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-[3-fluoro-4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 67949418) is methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-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-[3-fluoro-4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc4F)ncc3c2)[nH]1)C1CCOCC1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is UIBKMAPPFKDYJL-GFUJKPJOSA-N. The full InChI is InChI=1S/C48H50FN9O7/c1-63-47(61)55-41(28-8-4-3-5-9-28)45(59)57-18-6-11-40(57)44-52-27-38(54-44)32-14-15-34(35(49)23-32)36-24-30-12-13-31(22-33(30)25-50-36)37-26-51-43(53-37)39-10-7-19-58(39)46(60)42(56-48(62)64-2)29-16-20-65-21-17-29/h3-5,8-9,12-15,22-27,29,39-42H,6-7,10-11,16-21H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t39-,40-,41+,42-/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 883.98 g/mol, XLogP of 7.40, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]isoquinolin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 67949418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).