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

C49H51FN8O7 — CID 67949394

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)c(F)c2)[nH]1)C1CCOCC1
InChIInChI=1S/C49H51FN8O7/c1-63-48(61)55-42(29-8-4-3-5-9-29)46(59)57-20-6-10-40(57)44-51-27-38(53-44)34-15-13-31-24-33(14-12-32(31)25-34)36-17-16-35(26-37(36)50)39-28-52-45(54-39)41-11-7-21-58(41)47(60)43(56-49(62)64-2)30-18-22-65-23-19-30/h3-5,8-9,12-17,24-28,30,40-43H,6-7,10-11,18-23H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t40-,41-,42+,43-/m0/s1
InChIKeyDZALRXJKPSZHAY-HPYHLGIWSA-N
MW882.99 g/mol
LogP8.00
Rot. Bonds11

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

methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 67949394) has the molecular formula C49H51FN8O7 and a molecular weight of 882.99 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[5-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID67949394
Molecular FormulaC49H51FN8O7
Molecular Weight882.99 g/mol
Exact Mass882.39
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)c(F)c2)[nH]1)C1CCOCC1
InChIInChI=1S/C49H51FN8O7/c1-63-48(61)55-42(29-8-4-3-5-9-29)46(59)57-20-6-10-40(57)44-51-27-38(53-44)34-15-13-31-24-33(14-12-32(31)25-34)36-17-16-35(26-37(36)50)39-28-52-45(54-39)41-11-7-21-58(41)47(60)43(56-49(62)64-2)30-18-22-65-23-19-30/h3-5,8-9,12-17,24-28,30,40-43H,6-7,10-11,18-23H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t40-,41-,42+,43-/m0/s1
InChIKeyDZALRXJKPSZHAY-HPYHLGIWSA-N
XLogP8.00
TPSA183.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.99
LogP ≤ 58.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 67949394) is methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-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-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-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(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)c(F)c2)[nH]1)C1CCOCC1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is DZALRXJKPSZHAY-HPYHLGIWSA-N. The full InChI is InChI=1S/C49H51FN8O7/c1-63-48(61)55-42(29-8-4-3-5-9-29)46(59)57-20-6-10-40(57)44-51-27-38(53-44)34-15-13-31-24-33(14-12-32(31)25-34)36-17-16-35(26-37(36)50)39-28-52-45(54-39)41-11-7-21-58(41)47(60)43(56-49(62)64-2)30-18-22-65-23-19-30/h3-5,8-9,12-17,24-28,30,40-43H,6-7,10-11,18-23H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t40-,41-,42+,43-/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 882.99 g/mol, XLogP of 8.00, 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-[6-[2-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 67949394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).