tert-butyl (2S)-2-[4-[6-[3-methyl-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-methyl-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane

C77H82N8O6S2 — CID 159580378

IUPACtert-butyl (2S)-2-[4-[6-[3-methyl-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-methyl-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane
SMILESCc1c(C2CCCN2)[nH]c2cc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6)C5)ccc4c3)ccc2c1=O.Cc1c(C2CCCN2C(=O)OCc2ccccc2)[nH]c2cc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6C(=O)OC(C)(C)C)C5)ccc4c3)ccc2c1=O.S.S
InChIInChI=1S/C45H46N4O5.C32H32N4O.2H2S/c1-28-41(40-13-9-21-49(40)43(51)53-27-29-10-6-5-7-11-29)47-37-24-34(18-19-36(37)42(28)50)32-15-14-31-23-33(17-16-30(31)22-32)35-25-38(46-26-35)39-12-8-20-48(39)44(52)54-45(2,3)4;1-19-31(28-5-3-13-34-28)36-29-16-24(10-11-26(29)32(19)37)22-7-6-21-15-23(9-8-20(21)14-22)25-17-30(35-18-25)27-4-2-12-33-27;;/h5-7,10-11,14-19,22-24,26,39-40H,8-9,12-13,20-21,25,27H2,1-4H3,(H,47,50);6-11,14-16,18,27-28,33-34H,2-5,12-13,17H2,1H3,(H,36,37);2*1H2/t39-,40?;27-,28?;;/m00../s1
InChIKeyMIYCFMYDNQLTRJ-MOTTYXEKSA-N
MW1279.69 g/mol
LogP15.96
Rot. Bonds10

About tert-butyl (2S)-2-[4-[6-[3-methyl-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-methyl-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane

tert-butyl (2S)-2-[4-[6-[3-methyl-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-methyl-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane (PubChem CID 159580378) has the molecular formula C77H82N8O6S2 and a molecular weight of 1279.69 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[6-[3-methyl-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-methyl-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[6-[3-methyl-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-methyl-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane
PubChem CID159580378
Molecular FormulaC77H82N8O6S2
Molecular Weight1279.69 g/mol
Exact Mass1278.58
IUPAC Nametert-butyl (2S)-2-[4-[6-[3-methyl-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-methyl-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane
SMILESCc1c(C2CCCN2)[nH]c2cc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6)C5)ccc4c3)ccc2c1=O.Cc1c(C2CCCN2C(=O)OCc2ccccc2)[nH]c2cc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6C(=O)OC(C)(C)C)C5)ccc4c3)ccc2c1=O.S.S
InChIInChI=1S/C45H46N4O5.C32H32N4O.2H2S/c1-28-41(40-13-9-21-49(40)43(51)53-27-29-10-6-5-7-11-29)47-37-24-34(18-19-36(37)42(28)50)32-15-14-31-23-33(17-16-30(31)22-32)35-25-38(46-26-35)39-12-8-20-48(39)44(52)54-45(2,3)4;1-19-31(28-5-3-13-34-28)36-29-16-24(10-11-26(29)32(19)37)22-7-6-21-15-23(9-8-20(21)14-22)25-17-30(35-18-25)27-4-2-12-33-27;;/h5-7,10-11,14-19,22-24,26,39-40H,8-9,12-13,20-21,25,27H2,1-4H3,(H,47,50);6-11,14-16,18,27-28,33-34H,2-5,12-13,17H2,1H3,(H,36,37);2*1H2/t39-,40?;27-,28?;;/m00../s1
InChIKeyMIYCFMYDNQLTRJ-MOTTYXEKSA-N
XLogP15.96
TPSA173.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001279.69
LogP ≤ 515.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S)-2-[4-[6-[3-methyl-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-methyl-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane with MolForge

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Related Compounds

tert-butyl 2-[5-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3-methyl-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate
CID 123806046
benzyl 2-[3-fluoro-7-[6-[2-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-dihydroimidazol-4-yl]naphthalen-2-yl]-4-oxo-1H-quinolin-2-yl]pyrrolidine-1-carboxylate
CID 144319745
tert-butyl (2S)-2-[4-[6-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 158392888
tert-butyl (2S)-2-[4-[4-[4-[3-fluoro-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 161176955
1,4,5,8-Tetrakis[2-(2-phenyl-1,3-oxazolidin-3-yl)ethylamino]anthracene-9,10-dione
CID 42623744
1,4,5,8-Tetrakis[2-(5-methyl-2-phenyl-1,3-oxazolidin-3-yl)ethylamino]anthracene-9,10-dione
CID 44197653
1,4,5,8-Tetrakis[2-(2-naphthalen-2-yl-1,3-oxazolidin-3-yl)ethylamino]anthracene-9,10-dione
CID 44197786
1,4,5,8-Tetrakis[2-(2-naphthalen-1-yl-1,3-oxazolidin-3-yl)ethylamino]anthracene-9,10-dione
CID 44198949
1,4,5,8-Tetrakis[2-[2-(2-methylphenyl)-1,3-oxazolidin-3-yl]ethylamino]anthracene-9,10-dione
CID 44199320
benzyl 2-[7-(6-methylnaphthalen-2-yl)-4-oxo-1H-quinolin-2-yl]pyrrolidine-1-carboxylate
CID 68029807
tert-butyl 2-[3-methyl-5-[4-[4-[4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-2,4-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate
CID 123428831
tert-butyl (2S)-2-[3-methyl-5-[4-[4-[4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]phenyl]phenyl]-1,2-dihydroimidazol-2-yl]pyrrolidine-1-carboxylate
CID 145602297

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[6-[3-methyl-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-methyl-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane?
The IUPAC name of tert-butyl (2S)-2-[4-[6-[3-methyl-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-methyl-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane (CID 159580378) is tert-butyl (2S)-2-[4-[6-[3-methyl-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-methyl-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane.
What is the SMILES notation for tert-butyl (2S)-2-[4-[6-[3-methyl-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-methyl-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane?
The canonical SMILES for tert-butyl (2S)-2-[4-[6-[3-methyl-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-methyl-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane is Cc1c(C2CCCN2)[nH]c2cc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6)C5)ccc4c3)ccc2c1=O.Cc1c(C2CCCN2C(=O)OCc2ccccc2)[nH]c2cc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6C(=O)OC(C)(C)C)C5)ccc4c3)ccc2c1=O.S.S.
What is the InChIKey of tert-butyl (2S)-2-[4-[6-[3-methyl-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-methyl-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane?
The InChIKey is MIYCFMYDNQLTRJ-MOTTYXEKSA-N. The full InChI is InChI=1S/C45H46N4O5.C32H32N4O.2H2S/c1-28-41(40-13-9-21-49(40)43(51)53-27-29-10-6-5-7-11-29)47-37-24-34(18-19-36(37)42(28)50)32-15-14-31-23-33(17-16-30(31)22-32)35-25-38(46-26-35)39-12-8-20-48(39)44(52)54-45(2,3)4;1-19-31(28-5-3-13-34-28)36-29-16-24(10-11-26(29)32(19)37)22-7-6-21-15-23(9-8-20(21)14-22)25-17-30(35-18-25)27-4-2-12-33-27;;/h5-7,10-11,14-19,22-24,26,39-40H,8-9,12-13,20-21,25,27H2,1-4H3,(H,47,50);6-11,14-16,18,27-28,33-34H,2-5,12-13,17H2,1H3,(H,36,37);2*1H2/t39-,40?;27-,28?;;/m00../s1.
What are the key properties of tert-butyl (2S)-2-[4-[6-[3-methyl-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-methyl-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane?
tert-butyl (2S)-2-[4-[6-[3-methyl-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-methyl-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane has a molecular weight of 1279.69 g/mol, XLogP of 15.96, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[6-[3-methyl-4-oxo-2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-quinolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;3-methyl-2-pyrrolidin-2-yl-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-1H-quinolin-4-one;sulfane is sourced from PubChem (CID 159580378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).