methyl (3S)-3-[(2R,4R)-4-fluoro-2-[4-[4-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C56H65F2N5O7 — CID 157357546

IUPACmethyl (3S)-3-[(2R,4R)-4-fluoro-2-[4-[4-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1C[C@H](F)C[C@@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@@H](F)CN6C(=O)[C@@H](CC(=O)OC)C(C)C)[nH]c(=O)c5c4)c4c3CC3(CCCCC3)C4)cc2)C1)C(C)C
InChIInChI=1S/C56H65F2N5O7/c1-31(2)41(24-50(64)69-5)54(67)62-29-37(57)22-48(62)47-21-36(28-59-47)33-10-12-34(13-11-33)39-15-16-40(45-27-56(26-44(39)45)18-8-7-9-19-56)35-14-17-46-43(20-35)53(66)61-52(60-46)49-23-38(58)30-63(49)55(68)42(32(3)4)25-51(65)70-6/h10-17,20,28,31-32,37-38,41-42,48-49H,7-9,18-19,21-27,29-30H2,1-6H3,(H,60,61,66)/t37-,38-,41+,42+,48-,49+/m1/s1
InChIKeyBXBVKTMWJKLFGT-JOWWETAISA-N
MW958.16 g/mol
LogP9.71
Rot. Bonds13

About methyl (3S)-3-[(2R,4R)-4-fluoro-2-[4-[4-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2R,4R)-4-fluoro-2-[4-[4-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 157357546) has the molecular formula C56H65F2N5O7 and a molecular weight of 958.16 g/mol. Its IUPAC name is methyl (3S)-3-[(2R,4R)-4-fluoro-2-[4-[4-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2R,4R)-4-fluoro-2-[4-[4-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
PubChem CID157357546
Molecular FormulaC56H65F2N5O7
Molecular Weight958.16 g/mol
Exact Mass957.49
IUPAC Namemethyl (3S)-3-[(2R,4R)-4-fluoro-2-[4-[4-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1C[C@H](F)C[C@@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@@H](F)CN6C(=O)[C@@H](CC(=O)OC)C(C)C)[nH]c(=O)c5c4)c4c3CC3(CCCCC3)C4)cc2)C1)C(C)C
InChIInChI=1S/C56H65F2N5O7/c1-31(2)41(24-50(64)69-5)54(67)62-29-37(57)22-48(62)47-21-36(28-59-47)33-10-12-34(13-11-33)39-15-16-40(45-27-56(26-44(39)45)18-8-7-9-19-56)35-14-17-46-43(20-35)53(66)61-52(60-46)49-23-38(58)30-63(49)55(68)42(32(3)4)25-51(65)70-6/h10-17,20,28,31-32,37-38,41-42,48-49H,7-9,18-19,21-27,29-30H2,1-6H3,(H,60,61,66)/t37-,38-,41+,42+,48-,49+/m1/s1
InChIKeyBXBVKTMWJKLFGT-JOWWETAISA-N
XLogP9.71
TPSA151.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.16
LogP ≤ 59.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (3S)-3-[(2R,4R)-4-fluoro-2-[4-[4-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S,4S)-4-fluoro-2-[6-[7-[4-[2-[(2R,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 137100994
methyl N-[(2S)-1-[(3S)-3-[4-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 157188623
methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 162119510
methyl N-[(2S)-1-[(2S,4S)-2-[6-[7-[4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 137100995
methyl N-[(2S)-1-[(2S,4S)-2-[6-[7-[4-[3-[(2R,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-3-ium-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 137077081
methyl N-[1-[(2S,4S)-2-[6-[7-[4-[2-[(1S)-1-(ethylamino)butyl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 144634038
methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[4-[7-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-pyrrol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[1-oxo-7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[3H-indene-2,1'-cyclohexane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]pentanoate;phenyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[3H-1-benzothiophene-2,1'-cyclopentane]-7-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
CID 159313349
4-iodo-7-methylspiro[1,2-dihydroindene-3,1'-cyclopentane];methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinolin-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate;methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
CID 162002553
methyl N-[(2R)-3-methyl-1-[(2S)-2-[6-[7-(7-methyl-2,3-dihydro-1H-inden-4-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 137100944
methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 147538507
methyl (3S)-3-[(2S)-2-[4-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 146944948
methyl (3S)-3-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate
CID 157317123

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2R,4R)-4-fluoro-2-[4-[4-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-[(2R,4R)-4-fluoro-2-[4-[4-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 157357546) is methyl (3S)-3-[(2R,4R)-4-fluoro-2-[4-[4-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-[(2R,4R)-4-fluoro-2-[4-[4-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-[(2R,4R)-4-fluoro-2-[4-[4-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1C[C@H](F)C[C@@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@@H](F)CN6C(=O)[C@@H](CC(=O)OC)C(C)C)[nH]c(=O)c5c4)c4c3CC3(CCCCC3)C4)cc2)C1)C(C)C.
What is the InChIKey of methyl (3S)-3-[(2R,4R)-4-fluoro-2-[4-[4-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is BXBVKTMWJKLFGT-JOWWETAISA-N. The full InChI is InChI=1S/C56H65F2N5O7/c1-31(2)41(24-50(64)69-5)54(67)62-29-37(57)22-48(62)47-21-36(28-59-47)33-10-12-34(13-11-33)39-15-16-40(45-27-56(26-44(39)45)18-8-7-9-19-56)35-14-17-46-43(20-35)53(66)61-52(60-46)49-23-38(58)30-63(49)55(68)42(32(3)4)25-51(65)70-6/h10-17,20,28,31-32,37-38,41-42,48-49H,7-9,18-19,21-27,29-30H2,1-6H3,(H,60,61,66)/t37-,38-,41+,42+,48-,49+/m1/s1.
What are the key properties of methyl (3S)-3-[(2R,4R)-4-fluoro-2-[4-[4-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
methyl (3S)-3-[(2R,4R)-4-fluoro-2-[4-[4-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 958.16 g/mol, XLogP of 9.71, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2R,4R)-4-fluoro-2-[4-[4-[7-[2-[(2S,4R)-4-fluoro-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 157357546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).