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

C44H49F2N7O7 — CID 161410819

IUPACmethyl 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
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(=O)[nH]c([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc3c2)C1)C(C)C
InChIInChI=1S/C44H49F2N7O7/c1-23(2)36(49-42(57)59-5)40(55)52-15-7-8-34(52)33-19-30(21-47-33)28-12-11-25-16-27(10-9-26(25)17-28)29-13-14-31-32(18-29)48-38(51-39(31)54)35-20-44(45,46)22-53(35)41(56)37(24(3)4)50-43(58)60-6/h9-14,16-18,21,23-24,34-37H,7-8,15,19-20,22H2,1-6H3,(H,49,57)(H,50,58)(H,48,51,54)/t34-,35-,36-,37-/m0/s1
InChIKeyWRNKPFXLEUSGSI-BQYLNSIHSA-N
MW825.91 g/mol
LogP6.59
Rot. Bonds10

About 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

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 (PubChem CID 161410819) has the molecular formula C44H49F2N7O7 and a molecular weight of 825.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID161410819
Molecular FormulaC44H49F2N7O7
Molecular Weight825.91 g/mol
Exact Mass825.37
IUPAC Namemethyl 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
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(=O)[nH]c([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc3c2)C1)C(C)C
InChIInChI=1S/C44H49F2N7O7/c1-23(2)36(49-42(57)59-5)40(55)52-15-7-8-34(52)33-19-30(21-47-33)28-12-11-25-16-27(10-9-26(25)17-28)29-13-14-31-32(18-29)48-38(51-39(31)54)35-20-44(45,46)22-53(35)41(56)37(24(3)4)50-43(58)60-6/h9-14,16-18,21,23-24,34-37H,7-8,15,19-20,22H2,1-6H3,(H,49,57)(H,50,58)(H,48,51,54)/t34-,35-,36-,37-/m0/s1
InChIKeyWRNKPFXLEUSGSI-BQYLNSIHSA-N
XLogP6.59
TPSA175.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.91
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide
CID 162763973
N-[(1-methylpyrrolidin-2-yl)methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
CID 162763985
N-[2-(3-fluoropyrrolidin-1-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
CID 162763997
N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide
CID 166629152
N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
CID 166635656
N-methyl-N-(1-methylpyrrolidin-3-yl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118384117
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
methyl N-[(2S)-1-[(2S)-2-[6-[7-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 136248887
methyl N-[(2S)-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 136491239
tert-butyl 4,4-difluoro-2-[7-[6-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,4-dihydroimidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate
CID 137031145
methyl N-[(2S)-1-[(2S)-2-[6-(5-fluoro-7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 137100946
tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate;dichloromethane;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;sulfane
CID 159270461

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(=O)[nH]c([C@@H]6CC(F)(F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc3c2)C1)C(C)C.
What is the InChIKey of 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?
The InChIKey is WRNKPFXLEUSGSI-BQYLNSIHSA-N. The full InChI is InChI=1S/C44H49F2N7O7/c1-23(2)36(49-42(57)59-5)40(55)52-15-7-8-34(52)33-19-30(21-47-33)28-12-11-25-16-27(10-9-26(25)17-28)29-13-14-31-32(18-29)48-38(51-39(31)54)35-20-44(45,46)22-53(35)41(56)37(24(3)4)50-43(58)60-6/h9-14,16-18,21,23-24,34-37H,7-8,15,19-20,22H2,1-6H3,(H,49,57)(H,50,58)(H,48,51,54)/t34-,35-,36-,37-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 825.91 g/mol, XLogP of 6.59, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161410819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).