tert-butyl (4S)-4-[3-[[6-[(2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carboxylic acid;(18S)-11,11,16,16-tetramethyl-2,2-dioxo-21-pyridin-2-yl-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,12,23(27),24-hexaen-4-one

C103H134Cl2N18O14S3 — CID 167593946

IUPACtert-butyl (4S)-4-[3-[[6-[(2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carboxylic acid;(18S)-11,11,16,16-tetramethyl-2,2-dioxo-21-pyridin-2-yl-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,12,23(27),24-hexaen-4-one
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3cc4c(nc3Cl)C(C)(C)CCC4)n2)c2ccccn2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2ccccn2)CC1(C)C.CC1(C)CCCc2cc(C(=O)O)c(Cl)nc21.CC1(C)CCCc2cc3c(nc21)N1C[C@@H](CCC(c2ccccn2)Nc2cccc(n2)S(=O)(=O)NC3=O)CC1(C)C
InChIInChI=1S/C36H47ClN6O5S.C31H38N6O3S.C24H35N5O4S.C12H14ClNO2/c1-34(2,3)48-33(45)43-22-23(21-36(43,6)7)16-17-27(26-13-8-9-19-38-26)39-28-14-10-15-29(40-28)49(46,47)42-32(44)25-20-24-12-11-18-35(4,5)30(24)41-31(25)37;1-30(2)15-8-9-21-17-22-28(35-27(21)30)37-19-20(18-31(37,3)4)13-14-24(23-10-5-6-16-32-23)33-25-11-7-12-26(34-25)41(39,40)36-29(22)38;1-23(2,3)33-22(30)29-16-17(15-24(29,4)5)12-13-19(18-9-6-7-14-26-18)27-20-10-8-11-21(28-20)34(25,31)32;1-12(2)5-3-4-7-6-8(11(15)16)10(13)14-9(7)12/h8-10,13-15,19-20,23,27H,11-12,16-18,21-22H2,1-7H3,(H,39,40)(H,42,44);5-7,10-12,16-17,20,24H,8-9,13-15,18-19H2,1-4H3,(H,33,34)(H,36,38);6-11,14,17,19H,12-13,15-16H2,1-5H3,(H,27,28)(H2,25,31,32);6H,3-5H2,1-2H3,(H,15,16)/t23-,27?;20-,24?;17-,19?;/m000./s1
InChIKeyIUIBENWJAOJKFM-RHXHXEMYSA-N
MW2015.42 g/mol
LogP19.52
Rot. Bonds18

About tert-butyl (4S)-4-[3-[[6-[(2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carboxylic acid;(18S)-11,11,16,16-tetramethyl-2,2-dioxo-21-pyridin-2-yl-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,12,23(27),24-hexaen-4-one

tert-butyl (4S)-4-[3-[[6-[(2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carboxylic acid;(18S)-11,11,16,16-tetramethyl-2,2-dioxo-21-pyridin-2-yl-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,12,23(27),24-hexaen-4-one (PubChem CID 167593946) has the molecular formula C103H134Cl2N18O14S3 and a molecular weight of 2015.42 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[[6-[(2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carboxylic acid;(18S)-11,11,16,16-tetramethyl-2,2-dioxo-21-pyridin-2-yl-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,12,23(27),24-hexaen-4-one.

Molecular Properties

Compound Nametert-butyl (4S)-4-[3-[[6-[(2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carboxylic acid;(18S)-11,11,16,16-tetramethyl-2,2-dioxo-21-pyridin-2-yl-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,12,23(27),24-hexaen-4-one
PubChem CID167593946
Molecular FormulaC103H134Cl2N18O14S3
Molecular Weight2015.42 g/mol
Exact Mass2012.89
IUPAC Nametert-butyl (4S)-4-[3-[[6-[(2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carboxylic acid;(18S)-11,11,16,16-tetramethyl-2,2-dioxo-21-pyridin-2-yl-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,12,23(27),24-hexaen-4-one
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3cc4c(nc3Cl)C(C)(C)CCC4)n2)c2ccccn2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2ccccn2)CC1(C)C.CC1(C)CCCc2cc(C(=O)O)c(Cl)nc21.CC1(C)CCCc2cc3c(nc21)N1C[C@@H](CCC(c2ccccn2)Nc2cccc(n2)S(=O)(=O)NC3=O)CC1(C)C
InChIInChI=1S/C36H47ClN6O5S.C31H38N6O3S.C24H35N5O4S.C12H14ClNO2/c1-34(2,3)48-33(45)43-22-23(21-36(43,6)7)16-17-27(26-13-8-9-19-38-26)39-28-14-10-15-29(40-28)49(46,47)42-32(44)25-20-24-12-11-18-35(4,5)30(24)41-31(25)37;1-30(2)15-8-9-21-17-22-28(35-27(21)30)37-19-20(18-31(37,3)4)13-14-24(23-10-5-6-16-32-23)33-25-11-7-12-26(34-25)41(39,40)36-29(22)38;1-23(2,3)33-22(30)29-16-17(15-24(29,4)5)12-13-19(18-9-6-7-14-26-18)27-20-10-8-11-21(28-20)34(25,31)32;1-12(2)5-3-4-7-6-8(11(15)16)10(13)14-9(7)12/h8-10,13-15,19-20,23,27H,11-12,16-18,21-22H2,1-7H3,(H,39,40)(H,42,44);5-7,10-12,16-17,20,24H,8-9,13-15,18-19H2,1-4H3,(H,33,34)(H,36,38);6-11,14,17,19H,12-13,15-16H2,1-5H3,(H,27,28)(H2,25,31,32);6H,3-5H2,1-2H3,(H,15,16)/t23-,27?;20-,24?;17-,19?;/m000./s1
InChIKeyIUIBENWJAOJKFM-RHXHXEMYSA-N
XLogP19.52
TPSA438.36 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002015.42
LogP ≤ 519.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-4-[3-[[6-[(2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carboxylic acid;(18S)-11,11,16,16-tetramethyl-2,2-dioxo-21-pyridin-2-yl-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,12,23(27),24-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-[[6-[(2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carboxylic acid;(18S)-11,11,16,16-tetramethyl-2,2-dioxo-21-pyridin-2-yl-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,12,23(27),24-hexaen-4-one?
The IUPAC name of tert-butyl (4S)-4-[3-[[6-[(2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carboxylic acid;(18S)-11,11,16,16-tetramethyl-2,2-dioxo-21-pyridin-2-yl-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,12,23(27),24-hexaen-4-one (CID 167593946) is tert-butyl (4S)-4-[3-[[6-[(2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carboxylic acid;(18S)-11,11,16,16-tetramethyl-2,2-dioxo-21-pyridin-2-yl-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,12,23(27),24-hexaen-4-one.
What is the SMILES notation for tert-butyl (4S)-4-[3-[[6-[(2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carboxylic acid;(18S)-11,11,16,16-tetramethyl-2,2-dioxo-21-pyridin-2-yl-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,12,23(27),24-hexaen-4-one?
The canonical SMILES for tert-butyl (4S)-4-[3-[[6-[(2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carboxylic acid;(18S)-11,11,16,16-tetramethyl-2,2-dioxo-21-pyridin-2-yl-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,12,23(27),24-hexaen-4-one is CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3cc4c(nc3Cl)C(C)(C)CCC4)n2)c2ccccn2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(N)(=O)=O)n2)c2ccccn2)CC1(C)C.CC1(C)CCCc2cc(C(=O)O)c(Cl)nc21.CC1(C)CCCc2cc3c(nc21)N1C[C@@H](CCC(c2ccccn2)Nc2cccc(n2)S(=O)(=O)NC3=O)CC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[3-[[6-[(2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carboxylic acid;(18S)-11,11,16,16-tetramethyl-2,2-dioxo-21-pyridin-2-yl-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,12,23(27),24-hexaen-4-one?
The InChIKey is IUIBENWJAOJKFM-RHXHXEMYSA-N. The full InChI is InChI=1S/C36H47ClN6O5S.C31H38N6O3S.C24H35N5O4S.C12H14ClNO2/c1-34(2,3)48-33(45)43-22-23(21-36(43,6)7)16-17-27(26-13-8-9-19-38-26)39-28-14-10-15-29(40-28)49(46,47)42-32(44)25-20-24-12-11-18-35(4,5)30(24)41-31(25)37;1-30(2)15-8-9-21-17-22-28(35-27(21)30)37-19-20(18-31(37,3)4)13-14-24(23-10-5-6-16-32-23)33-25-11-7-12-26(34-25)41(39,40)36-29(22)38;1-23(2,3)33-22(30)29-16-17(15-24(29,4)5)12-13-19(18-9-6-7-14-26-18)27-20-10-8-11-21(28-20)34(25,31)32;1-12(2)5-3-4-7-6-8(11(15)16)10(13)14-9(7)12/h8-10,13-15,19-20,23,27H,11-12,16-18,21-22H2,1-7H3,(H,39,40)(H,42,44);5-7,10-12,16-17,20,24H,8-9,13-15,18-19H2,1-4H3,(H,33,34)(H,36,38);6-11,14,17,19H,12-13,15-16H2,1-5H3,(H,27,28)(H2,25,31,32);6H,3-5H2,1-2H3,(H,15,16)/t23-,27?;20-,24?;17-,19?;/m000./s1.
What are the key properties of tert-butyl (4S)-4-[3-[[6-[(2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carboxylic acid;(18S)-11,11,16,16-tetramethyl-2,2-dioxo-21-pyridin-2-yl-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,12,23(27),24-hexaen-4-one?
tert-butyl (4S)-4-[3-[[6-[(2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carboxylic acid;(18S)-11,11,16,16-tetramethyl-2,2-dioxo-21-pyridin-2-yl-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,12,23(27),24-hexaen-4-one has a molecular weight of 2015.42 g/mol, XLogP of 19.52, 18 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[3-[[6-[(2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-pyridin-2-yl-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carboxylic acid;(18S)-11,11,16,16-tetramethyl-2,2-dioxo-21-pyridin-2-yl-2λ6-thia-3,13,15,22,27-pentazapentacyclo[21.3.1.115,18.05,14.07,12]octacosa-1(26),5(14),6,12,23(27),24-hexaen-4-one is sourced from PubChem (CID 167593946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).