methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C48H50F2N8O7 — CID 59610281

IUPACmethyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H](OC(F)F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)[nH]1)c1ccccc1
InChIInChI=1S/C48H50F2N8O7/c1-27(2)40(55-47(61)63-3)44(59)58-26-35(65-46(49)50)23-39(58)43-52-24-36(53-43)29-14-12-28(13-15-29)31-16-17-33-22-34(19-18-32(33)21-31)37-25-51-42(54-37)38-11-8-20-57(38)45(60)41(56-48(62)64-4)30-9-6-5-7-10-30/h5-7,9-10,12-19,21-22,24-25,27,35,38-41,46H,8,11,20,23,26H2,1-4H3,(H,51,54)(H,52,53)(H,55,61)(H,56,62)/t35-,38-,39-,40-,41?/m0/s1
InChIKeyJXNRGZZIPVLLLP-XOQZSDTPSA-N
MW888.97 g/mol
LogP8.31
Rot. Bonds13

About methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 59610281) has the molecular formula C48H50F2N8O7 and a molecular weight of 888.97 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID59610281
Molecular FormulaC48H50F2N8O7
Molecular Weight888.97 g/mol
Exact Mass888.38
IUPAC Namemethyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H](OC(F)F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)[nH]1)c1ccccc1
InChIInChI=1S/C48H50F2N8O7/c1-27(2)40(55-47(61)63-3)44(59)58-26-35(65-46(49)50)23-39(58)43-52-24-36(53-43)29-14-12-28(13-15-29)31-16-17-33-22-34(19-18-32(33)21-31)37-25-51-42(54-37)38-11-8-20-57(38)45(60)41(56-48(62)64-4)30-9-6-5-7-10-30/h5-7,9-10,12-19,21-22,24-25,27,35,38-41,46H,8,11,20,23,26H2,1-4H3,(H,51,54)(H,52,53)(H,55,61)(H,56,62)/t35-,38-,39-,40-,41?/m0/s1
InChIKeyJXNRGZZIPVLLLP-XOQZSDTPSA-N
XLogP8.31
TPSA183.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.97
LogP ≤ 58.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 59610281) is methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H](OC(F)F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 JXNRGZZIPVLLLP-XOQZSDTPSA-N. The full InChI is InChI=1S/C48H50F2N8O7/c1-27(2)40(55-47(61)63-3)44(59)58-26-35(65-46(49)50)23-39(58)43-52-24-36(53-43)29-14-12-28(13-15-29)31-16-17-33-22-34(19-18-32(33)21-31)37-25-51-42(54-37)38-11-8-20-57(38)45(60)41(56-48(62)64-4)30-9-6-5-7-10-30/h5-7,9-10,12-19,21-22,24-25,27,35,38-41,46H,8,11,20,23,26H2,1-4H3,(H,51,54)(H,52,53)(H,55,61)(H,56,62)/t35-,38-,39-,40-,41?/m0/s1.
What are the key properties of methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 888.97 g/mol, XLogP of 8.31, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-4-(difluoromethoxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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 59610281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).