tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloro-8-methylquinoline-3-carboxamide;2-chloro-8-methylquinoline-3-carboxylic acid

C112H141Cl3N18O14S3 — CID 167574919

IUPACtert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloro-8-methylquinoline-3-carboxamide;2-chloro-8-methylquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2cc(C(C)(C)C)ccn2)CC1(C)C.Cc1cccc2cc(C(=O)NS(=O)(=O)c3cccc(NC(CC[C@@H]4CN(C(=O)OC(C)(C)C)C(C)(C)C4)c4cc(C(C)(C)C)ccn4)n3)c(Cl)nc12.Cc1cccc2cc(C(=O)NS(=O)(=O)c3cccc(NC(CC[C@@H]4CNC(C)(C)C4)c4cc(C(C)(C)C)ccn4)n3)c(Cl)nc12.Cc1cccc2cc(C(=O)O)c(Cl)nc12
InChIInChI=1S/C39H49ClN6O5S.C34H41ClN6O3S.C28H43N5O4S.C11H8ClNO2/c1-24-12-10-13-26-20-28(34(40)44-33(24)26)35(47)45-52(49,50)32-15-11-14-31(43-32)42-29(30-21-27(18-19-41-30)37(2,3)4)17-16-25-22-39(8,9)46(23-25)36(48)51-38(5,6)7;1-21-9-7-10-23-17-25(31(35)40-30(21)23)32(42)41-45(43,44)29-12-8-11-28(39-29)38-26(14-13-22-19-34(5,6)37-20-22)27-18-24(15-16-36-27)33(2,3)4;1-26(2,3)20-14-15-30-22(16-20)21(31-23-10-9-11-24(32-23)38(29,35)36)13-12-19-17-28(7,8)33(18-19)25(34)37-27(4,5)6;1-6-3-2-4-7-5-8(11(14)15)10(12)13-9(6)7/h10-15,18-21,25,29H,16-17,22-23H2,1-9H3,(H,42,43)(H,45,47);7-12,15-18,22,26,37H,13-14,19-20H2,1-6H3,(H,38,39)(H,41,42);9-11,14-16,19,21H,12-13,17-18H2,1-8H3,(H,31,32)(H2,29,35,36);2-5H,1H3,(H,14,15)/t25-,29?;22-,26?;19-,21?;/m000./s1
InChIKeyGKBBKXIXQLKTHB-UPBUEULGSA-N
MW2166.03 g/mol
LogP23.38
Rot. Bonds26

About tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloro-8-methylquinoline-3-carboxamide;2-chloro-8-methylquinoline-3-carboxylic acid

tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloro-8-methylquinoline-3-carboxamide;2-chloro-8-methylquinoline-3-carboxylic acid (PubChem CID 167574919) has the molecular formula C112H141Cl3N18O14S3 and a molecular weight of 2166.03 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloro-8-methylquinoline-3-carboxamide;2-chloro-8-methylquinoline-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloro-8-methylquinoline-3-carboxamide;2-chloro-8-methylquinoline-3-carboxylic acid
PubChem CID167574919
Molecular FormulaC112H141Cl3N18O14S3
Molecular Weight2166.03 g/mol
Exact Mass2162.91
IUPAC Nametert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloro-8-methylquinoline-3-carboxamide;2-chloro-8-methylquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2cc(C(C)(C)C)ccn2)CC1(C)C.Cc1cccc2cc(C(=O)NS(=O)(=O)c3cccc(NC(CC[C@@H]4CN(C(=O)OC(C)(C)C)C(C)(C)C4)c4cc(C(C)(C)C)ccn4)n3)c(Cl)nc12.Cc1cccc2cc(C(=O)NS(=O)(=O)c3cccc(NC(CC[C@@H]4CNC(C)(C)C4)c4cc(C(C)(C)C)ccn4)n3)c(Cl)nc12.Cc1cccc2cc(C(=O)O)c(Cl)nc12
InChIInChI=1S/C39H49ClN6O5S.C34H41ClN6O3S.C28H43N5O4S.C11H8ClNO2/c1-24-12-10-13-26-20-28(34(40)44-33(24)26)35(47)45-52(49,50)32-15-11-14-31(43-32)42-29(30-21-27(18-19-41-30)37(2,3)4)17-16-25-22-39(8,9)46(23-25)36(48)51-38(5,6)7;1-21-9-7-10-23-17-25(31(35)40-30(21)23)32(42)41-45(43,44)29-12-8-11-28(39-29)38-26(14-13-22-19-34(5,6)37-20-22)27-18-24(15-16-36-27)33(2,3)4;1-26(2,3)20-14-15-30-22(16-20)21(31-23-10-9-11-24(32-23)38(29,35)36)13-12-19-17-28(7,8)33(18-19)25(34)37-27(4,5)6;1-6-3-2-4-7-5-8(11(14)15)10(12)13-9(6)7/h10-15,18-21,25,29H,16-17,22-23H2,1-9H3,(H,42,43)(H,45,47);7-12,15-18,22,26,37H,13-14,19-20H2,1-6H3,(H,38,39)(H,41,42);9-11,14-16,19,21H,12-13,17-18H2,1-8H3,(H,31,32)(H2,29,35,36);2-5H,1H3,(H,14,15)/t25-,29?;22-,26?;19-,21?;/m000./s1
InChIKeyGKBBKXIXQLKTHB-UPBUEULGSA-N
XLogP23.38
TPSA447.15 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds26
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002166.03
LogP ≤ 523.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloro-8-methylquinoline-3-carboxamide;2-chloro-8-methylquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloro-8-methylquinoline-3-carboxamide;2-chloro-8-methylquinoline-3-carboxylic acid?
The IUPAC name of tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloro-8-methylquinoline-3-carboxamide;2-chloro-8-methylquinoline-3-carboxylic acid (CID 167574919) is tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloro-8-methylquinoline-3-carboxamide;2-chloro-8-methylquinoline-3-carboxylic acid.
What is the SMILES notation for tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloro-8-methylquinoline-3-carboxamide;2-chloro-8-methylquinoline-3-carboxylic acid?
The canonical SMILES for tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloro-8-methylquinoline-3-carboxamide;2-chloro-8-methylquinoline-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2cc(C(C)(C)C)ccn2)CC1(C)C.Cc1cccc2cc(C(=O)NS(=O)(=O)c3cccc(NC(CC[C@@H]4CN(C(=O)OC(C)(C)C)C(C)(C)C4)c4cc(C(C)(C)C)ccn4)n3)c(Cl)nc12.Cc1cccc2cc(C(=O)NS(=O)(=O)c3cccc(NC(CC[C@@H]4CNC(C)(C)C4)c4cc(C(C)(C)C)ccn4)n3)c(Cl)nc12.Cc1cccc2cc(C(=O)O)c(Cl)nc12.
What is the InChIKey of tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloro-8-methylquinoline-3-carboxamide;2-chloro-8-methylquinoline-3-carboxylic acid?
The InChIKey is GKBBKXIXQLKTHB-UPBUEULGSA-N. The full InChI is InChI=1S/C39H49ClN6O5S.C34H41ClN6O3S.C28H43N5O4S.C11H8ClNO2/c1-24-12-10-13-26-20-28(34(40)44-33(24)26)35(47)45-52(49,50)32-15-11-14-31(43-32)42-29(30-21-27(18-19-41-30)37(2,3)4)17-16-25-22-39(8,9)46(23-25)36(48)51-38(5,6)7;1-21-9-7-10-23-17-25(31(35)40-30(21)23)32(42)41-45(43,44)29-12-8-11-28(39-29)38-26(14-13-22-19-34(5,6)37-20-22)27-18-24(15-16-36-27)33(2,3)4;1-26(2,3)20-14-15-30-22(16-20)21(31-23-10-9-11-24(32-23)38(29,35)36)13-12-19-17-28(7,8)33(18-19)25(34)37-27(4,5)6;1-6-3-2-4-7-5-8(11(14)15)10(12)13-9(6)7/h10-15,18-21,25,29H,16-17,22-23H2,1-9H3,(H,42,43)(H,45,47);7-12,15-18,22,26,37H,13-14,19-20H2,1-6H3,(H,38,39)(H,41,42);9-11,14-16,19,21H,12-13,17-18H2,1-8H3,(H,31,32)(H2,29,35,36);2-5H,1H3,(H,14,15)/t25-,29?;22-,26?;19-,21?;/m000./s1.
What are the key properties of tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloro-8-methylquinoline-3-carboxamide;2-chloro-8-methylquinoline-3-carboxylic acid?
tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloro-8-methylquinoline-3-carboxamide;2-chloro-8-methylquinoline-3-carboxylic acid has a molecular weight of 2166.03 g/mol, XLogP of 23.38, 26 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[[6-[(2-chloro-8-methylquinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;N-[[6-[[1-(4-tert-butyl-2-pyridinyl)-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]amino]-2-pyridinyl]sulfonyl]-2-chloro-8-methylquinoline-3-carboxamide;2-chloro-8-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 167574919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).