methyl N-[1-[2-[5-[6-[3-fluoro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3,4-dihydroquinolin-7-yl]naphthalen-2-yl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H50FN7O6 — CID 123198346

IUPACmethyl N-[1-[2-[5-[6-[3-fluoro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3,4-dihydroquinolin-7-yl]naphthalen-2-yl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NCC(=O)N1CCCC1C1=Nc2cc(-c3ccc4cc(C5=NC(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)N(C)C5)ccc4c3)ccc2CC1F
InChIInChI=1S/C42H50FN7O6/c1-24(2)37(47-42(54)56-5)40(52)50-17-7-9-35(50)39-46-33(23-48(39)3)29-14-12-25-18-26(10-11-27(25)19-29)28-13-15-30-20-31(43)38(45-32(30)21-28)34-8-6-16-49(34)36(51)22-44-41(53)55-4/h10-15,18-19,21,24,31,34-35,37,39H,6-9,16-17,20,22-23H2,1-5H3,(H,44,53)(H,47,54)
InChIKeyWKIWIXLBADKGFP-UHFFFAOYSA-N
MW767.90 g/mol
LogP5.25
Rot. Bonds9

About methyl N-[1-[2-[5-[6-[3-fluoro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3,4-dihydroquinolin-7-yl]naphthalen-2-yl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[6-[3-fluoro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3,4-dihydroquinolin-7-yl]naphthalen-2-yl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123198346) has the molecular formula C42H50FN7O6 and a molecular weight of 767.90 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-[3-fluoro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3,4-dihydroquinolin-7-yl]naphthalen-2-yl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[5-[6-[3-fluoro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3,4-dihydroquinolin-7-yl]naphthalen-2-yl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID123198346
Molecular FormulaC42H50FN7O6
Molecular Weight767.90 g/mol
Exact Mass767.38
IUPAC Namemethyl N-[1-[2-[5-[6-[3-fluoro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3,4-dihydroquinolin-7-yl]naphthalen-2-yl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NCC(=O)N1CCCC1C1=Nc2cc(-c3ccc4cc(C5=NC(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)N(C)C5)ccc4c3)ccc2CC1F
InChIInChI=1S/C42H50FN7O6/c1-24(2)37(47-42(54)56-5)40(52)50-17-7-9-35(50)39-46-33(23-48(39)3)29-14-12-25-18-26(10-11-27(25)19-29)28-13-15-30-20-31(43)38(45-32(30)21-28)34-8-6-16-49(34)36(51)22-44-41(53)55-4/h10-15,18-19,21,24,31,34-35,37,39H,6-9,16-17,20,22-23H2,1-5H3,(H,44,53)(H,47,54)
InChIKeyWKIWIXLBADKGFP-UHFFFAOYSA-N
XLogP5.25
TPSA145.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.90
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl N-[1-[2-[5-[6-[3-fluoro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3,4-dihydroquinolin-7-yl]naphthalen-2-yl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[4-[6-[3-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 160273640
methyl N-[(2S)-1-[(2S)-2-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 161410819
methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58316240
methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carbonyl]amino]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58316304
methyl N-[(2S)-1-[(2S)-2-[[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]-3H-pyrrol-5-yl]phenyl]naphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58316460
tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58348544
methyl N-[3-methyl-1-[1-methyl-2-[3-methyl-7-[2-[4-[2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethyl]-2,3,4,5-tetrahydro-1H-azepin-2-yl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate
CID 91167209
methyl N-[1-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,5-dihydro-1H-imidazol-4-yl]anthracen-2-yl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91570715
butane;methyl N-[3-methyl-1-[5-[[(Z)-1-[6-[4-methyl-3-(1-pyrrolidin-2-ylethenylamino)phenyl]naphthalen-2-yl]prop-1-enyl]amino]hexylamino]-1-oxobutan-2-yl]carbamate;propane
CID 145241702
methyl N-[(2S)-1-[(2S)-2-[5-[11-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 157776304
methyl N-[(2S)-1-[2-[5-[11-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 157776305
methyl N-[(2S)-1-[(2S,4S)-2-[2-[4-[7-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-4-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158966226

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-[3-fluoro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3,4-dihydroquinolin-7-yl]naphthalen-2-yl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[5-[6-[3-fluoro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3,4-dihydroquinolin-7-yl]naphthalen-2-yl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123198346) is methyl N-[1-[2-[5-[6-[3-fluoro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3,4-dihydroquinolin-7-yl]naphthalen-2-yl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[5-[6-[3-fluoro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3,4-dihydroquinolin-7-yl]naphthalen-2-yl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[5-[6-[3-fluoro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3,4-dihydroquinolin-7-yl]naphthalen-2-yl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NCC(=O)N1CCCC1C1=Nc2cc(-c3ccc4cc(C5=NC(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)N(C)C5)ccc4c3)ccc2CC1F.
What is the InChIKey of methyl N-[1-[2-[5-[6-[3-fluoro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3,4-dihydroquinolin-7-yl]naphthalen-2-yl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WKIWIXLBADKGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50FN7O6/c1-24(2)37(47-42(54)56-5)40(52)50-17-7-9-35(50)39-46-33(23-48(39)3)29-14-12-25-18-26(10-11-27(25)19-29)28-13-15-30-20-31(43)38(45-32(30)21-28)34-8-6-16-49(34)36(51)22-44-41(53)55-4/h10-15,18-19,21,24,31,34-35,37,39H,6-9,16-17,20,22-23H2,1-5H3,(H,44,53)(H,47,54).
What are the key properties of methyl N-[1-[2-[5-[6-[3-fluoro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3,4-dihydroquinolin-7-yl]naphthalen-2-yl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-[5-[6-[3-fluoro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3,4-dihydroquinolin-7-yl]naphthalen-2-yl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 767.90 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[5-[6-[3-fluoro-2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3,4-dihydroquinolin-7-yl]naphthalen-2-yl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123198346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).