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;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[3-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

C101H122F2N10O16S5 — CID 161176954

IUPACtert-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;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[3-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5c(=O)c(F)c(C6CCCN6C(=O)OCc6ccccc6)[nH]c5c4)cc3)cc2)C1.COC(=O)C[C@H](C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1CCCC1c1[nH]c2cc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)cc3)ccc2c(=O)c1F)C(C)C.S.S.S.S.S
InChIInChI=1S/C47H53FN6O7.C46H45FN4O5.C8H14O4.5H2S/c1-26(2)40(51-46(58)60-5)44(56)53-21-7-9-37(53)36-24-33(25-49-36)31-17-13-29(14-18-31)28-11-15-30(16-12-28)32-19-20-34-35(23-32)50-42(39(48)43(34)55)38-10-8-22-54(38)45(57)41(27(3)4)52-47(59)61-6;1-46(2,3)56-45(54)50-23-7-11-39(50)38-26-35(27-48-38)33-19-15-31(16-20-33)30-13-17-32(18-14-30)34-21-22-36-37(25-34)49-42(41(47)43(36)52)40-12-8-24-51(40)44(53)55-28-29-9-5-4-6-10-29;1-5(2)6(8(10)11)4-7(9)12-3;;;;;/h11-20,23,25-27,37-38,40-41H,7-10,21-22,24H2,1-6H3,(H,50,55)(H,51,58)(H,52,59);4-6,9-10,13-22,25,27,39-40H,7-8,11-12,23-24,26,28H2,1-3H3,(H,49,52);5-6H,4H2,1-3H3,(H,10,11);5*1H2/t37-,38?,40-,41-;39-,40?;6-;;;;;/m000...../s1
InChIKeyURYBGSGVYPTMJH-JAGREXIHSA-N
MW1930.47 g/mol
LogP19.13
Rot. Bonds22

About 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;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[3-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

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;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[3-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (PubChem CID 161176954) has the molecular formula C101H122F2N10O16S5 and a molecular weight of 1930.47 g/mol. Its IUPAC name is 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;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[3-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

Molecular Properties

Compound Nametert-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;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[3-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
PubChem CID161176954
Molecular FormulaC101H122F2N10O16S5
Molecular Weight1930.47 g/mol
Exact Mass1928.76
IUPAC Nametert-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;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[3-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5c(=O)c(F)c(C6CCCN6C(=O)OCc6ccccc6)[nH]c5c4)cc3)cc2)C1.COC(=O)C[C@H](C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1CCCC1c1[nH]c2cc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)cc3)ccc2c(=O)c1F)C(C)C.S.S.S.S.S
InChIInChI=1S/C47H53FN6O7.C46H45FN4O5.C8H14O4.5H2S/c1-26(2)40(51-46(58)60-5)44(56)53-21-7-9-37(53)36-24-33(25-49-36)31-17-13-29(14-18-31)28-11-15-30(16-12-28)32-19-20-34-35(23-32)50-42(39(48)43(34)55)38-10-8-22-54(38)45(57)41(27(3)4)52-47(59)61-6;1-46(2,3)56-45(54)50-23-7-11-39(50)38-26-35(27-48-38)33-19-15-31(16-20-33)30-13-17-32(18-14-30)34-21-22-36-37(25-34)49-42(41(47)43(36)52)40-12-8-24-51(40)44(53)55-28-29-9-5-4-6-10-29;1-5(2)6(8(10)11)4-7(9)12-3;;;;;/h11-20,23,25-27,37-38,40-41H,7-10,21-22,24H2,1-6H3,(H,50,55)(H,51,58)(H,52,59);4-6,9-10,13-22,25,27,39-40H,7-8,11-12,23-24,26,28H2,1-3H3,(H,49,52);5-6H,4H2,1-3H3,(H,10,11);5*1H2/t37-,38?,40-,41-;39-,40?;6-;;;;;/m000...../s1
InChIKeyURYBGSGVYPTMJH-JAGREXIHSA-N
XLogP19.13
TPSA330.40 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001930.47
LogP ≤ 519.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[3-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[3-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?
The IUPAC name of 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;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[3-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (CID 161176954) is 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;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[3-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.
What is the SMILES notation for 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;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[3-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?
The canonical SMILES for 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;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[3-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5c(=O)c(F)c(C6CCCN6C(=O)OCc6ccccc6)[nH]c5c4)cc3)cc2)C1.COC(=O)C[C@H](C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1CCCC1c1[nH]c2cc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)cc3)ccc2c(=O)c1F)C(C)C.S.S.S.S.S.
What is the InChIKey of 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;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[3-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?
The InChIKey is URYBGSGVYPTMJH-JAGREXIHSA-N. The full InChI is InChI=1S/C47H53FN6O7.C46H45FN4O5.C8H14O4.5H2S/c1-26(2)40(51-46(58)60-5)44(56)53-21-7-9-37(53)36-24-33(25-49-36)31-17-13-29(14-18-31)28-11-15-30(16-12-28)32-19-20-34-35(23-32)50-42(39(48)43(34)55)38-10-8-22-54(38)45(57)41(27(3)4)52-47(59)61-6;1-46(2,3)56-45(54)50-23-7-11-39(50)38-26-35(27-48-38)33-19-15-31(16-20-33)30-13-17-32(18-14-30)34-21-22-36-37(25-34)49-42(41(47)43(36)52)40-12-8-24-51(40)44(53)55-28-29-9-5-4-6-10-29;1-5(2)6(8(10)11)4-7(9)12-3;;;;;/h11-20,23,25-27,37-38,40-41H,7-10,21-22,24H2,1-6H3,(H,50,55)(H,51,58)(H,52,59);4-6,9-10,13-22,25,27,39-40H,7-8,11-12,23-24,26,28H2,1-3H3,(H,49,52);5-6H,4H2,1-3H3,(H,10,11);5*1H2/t37-,38?,40-,41-;39-,40?;6-;;;;;/m000...../s1.
What are the key properties of 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;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[3-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?
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;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[3-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane has a molecular weight of 1930.47 g/mol, XLogP of 19.13, 22 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[3-fluoro-2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-oxo-1H-quinolin-7-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is sourced from PubChem (CID 161176954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).