methyl N-[(1R)-2-[(2S)-2-[5-[2-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 67949626

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[2-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)c(F)c4)ncc3c2)[nH]1)C1CCOCC1
InChIInChI=1S/C48H50FN9O7/c1-63-47(61)55-41(28-8-4-3-5-9-28)45(59)58-19-7-11-40(58)44-52-27-38(54-44)34-15-14-32(23-35(34)49)36-24-30-12-13-31(22-33(30)25-50-36)37-26-51-43(53-37)39-10-6-18-57(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
InChIKeyAYNUUUDCBBCGRS-GFUJKPJOSA-N
MW883.98 g/mol
LogP7.40
Rot. Bonds11

About methyl N-[(1R)-2-[(2S)-2-[5-[2-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-[2-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 67949626) 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-[2-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-[2-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 CID67949626
Molecular FormulaC48H50FN9O7
Molecular Weight883.98 g/mol
Exact Mass883.38
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[2-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)c(F)c4)ncc3c2)[nH]1)C1CCOCC1
InChIInChI=1S/C48H50FN9O7/c1-63-47(61)55-41(28-8-4-3-5-9-28)45(59)58-19-7-11-40(58)44-52-27-38(54-44)34-15-14-32(23-35(34)49)36-24-30-12-13-31(22-33(30)25-50-36)37-26-51-43(53-37)39-10-6-18-57(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
InChIKeyAYNUUUDCBBCGRS-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-[2-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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Related Compounds

CID 49765036
CID 49765036
CID 49772296
CID 49772296
CID 49773238
CID 49773238
CID 49869425
CID 49869425
CID 56644259
CID 56644259
CID 57339451
CID 57339451
CID 57339466
CID 57339466
CID 57339471
CID 57339471
CID 57611057
CID 57611057
CID 58313054
CID 58313054
CID 58313055
CID 58313055
CID 58313072
CID 58313072

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[2-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-[2-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 67949626) is methyl N-[(1R)-2-[(2S)-2-[5-[2-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-[2-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-[2-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)c(F)c4)ncc3c2)[nH]1)C1CCOCC1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[2-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 AYNUUUDCBBCGRS-GFUJKPJOSA-N. The full InChI is InChI=1S/C48H50FN9O7/c1-63-47(61)55-41(28-8-4-3-5-9-28)45(59)58-19-7-11-40(58)44-52-27-38(54-44)34-15-14-32(23-35(34)49)36-24-30-12-13-31(22-33(30)25-50-36)37-26-51-43(53-37)39-10-6-18-57(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-[2-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-[2-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-[2-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 67949626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).