methyl N-[2-[2-[5-[6-[4-[2-[4,4-difluoro-1-[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

C49H50F2N8O7 — CID 86708746

IUPACmethyl N-[2-[2-[5-[6-[4-[2-[4,4-difluoro-1-[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)NC(C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CC(F)(F)CN6C(=O)C(NC(=O)OC)C6CCOCC6)[nH]5)cc4)ccc3c2)[nH]1)c1ccccc1
InChIInChI=1S/C49H50F2N8O7/c1-64-47(62)56-41(31-7-4-3-5-8-31)45(60)58-20-6-9-39(58)43-52-27-38(55-43)36-17-16-34-23-33(14-15-35(34)24-36)29-10-12-30(13-11-29)37-26-53-44(54-37)40-25-49(50,51)28-59(40)46(61)42(57-48(63)65-2)32-18-21-66-22-19-32/h3-5,7-8,10-17,23-24,26-27,32,39-42H,6,9,18-22,25,28H2,1-2H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)
InChIKeyPJEROMQZWAJRBF-UHFFFAOYSA-N
MW900.98 g/mol
LogP8.11
Rot. Bonds11

About methyl N-[2-[2-[5-[6-[4-[2-[4,4-difluoro-1-[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-[2-[2-[5-[6-[4-[2-[4,4-difluoro-1-[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 86708746) has the molecular formula C49H50F2N8O7 and a molecular weight of 900.98 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[6-[4-[2-[4,4-difluoro-1-[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-[2-[2-[5-[6-[4-[2-[4,4-difluoro-1-[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 CID86708746
Molecular FormulaC49H50F2N8O7
Molecular Weight900.98 g/mol
Exact Mass900.38
IUPAC Namemethyl N-[2-[2-[5-[6-[4-[2-[4,4-difluoro-1-[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)NC(C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CC(F)(F)CN6C(=O)C(NC(=O)OC)C6CCOCC6)[nH]5)cc4)ccc3c2)[nH]1)c1ccccc1
InChIInChI=1S/C49H50F2N8O7/c1-64-47(62)56-41(31-7-4-3-5-8-31)45(60)58-20-6-9-39(58)43-52-27-38(55-43)36-17-16-34-23-33(14-15-35(34)24-36)29-10-12-30(13-11-29)37-26-53-44(54-37)40-25-49(50,51)28-59(40)46(61)42(57-48(63)65-2)32-18-21-66-22-19-32/h3-5,7-8,10-17,23-24,26-27,32,39-42H,6,9,18-22,25,28H2,1-2H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)
InChIKeyPJEROMQZWAJRBF-UHFFFAOYSA-N
XLogP8.11
TPSA183.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.98
LogP ≤ 58.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[2-[2-[5-[6-[4-[2-[4,4-difluoro-1-[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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[6-[4-[2-[4,4-difluoro-1-[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-[2-[2-[5-[6-[4-[2-[4,4-difluoro-1-[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 86708746) is methyl N-[2-[2-[5-[6-[4-[2-[4,4-difluoro-1-[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-[2-[2-[5-[6-[4-[2-[4,4-difluoro-1-[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-[2-[2-[5-[6-[4-[2-[4,4-difluoro-1-[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)NC(C(=O)N1CCCC1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc(C6CC(F)(F)CN6C(=O)C(NC(=O)OC)C6CCOCC6)[nH]5)cc4)ccc3c2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[2-[2-[5-[6-[4-[2-[4,4-difluoro-1-[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 PJEROMQZWAJRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50F2N8O7/c1-64-47(62)56-41(31-7-4-3-5-8-31)45(60)58-20-6-9-39(58)43-52-27-38(55-43)36-17-16-34-23-33(14-15-35(34)24-36)29-10-12-30(13-11-29)37-26-53-44(54-37)40-25-49(50,51)28-59(40)46(61)42(57-48(63)65-2)32-18-21-66-22-19-32/h3-5,7-8,10-17,23-24,26-27,32,39-42H,6,9,18-22,25,28H2,1-2H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63).
What are the key properties of methyl N-[2-[2-[5-[6-[4-[2-[4,4-difluoro-1-[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-[2-[2-[5-[6-[4-[2-[4,4-difluoro-1-[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 900.98 g/mol, XLogP of 8.11, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[5-[6-[4-[2-[4,4-difluoro-1-[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 86708746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).