tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid

C76H104Cl2N12O15S2 — CID 158794746

IUPACtert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5C6(CC6)C56CC6)C4=O)nc3Cl)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(N)(=O)=O)n2)CC1(C)C.O=C(O)c1ccc(N2CCC(OCCC3C4(CC4)C34CC4)C2=O)nc1Cl
InChIInChI=1S/C38H51ClN6O7S.C19H21ClN2O4.C19H32N4O4S/c1-35(2,3)52-34(48)45-23-24(22-36(45,4)5)8-7-19-40-28-9-6-10-30(41-28)53(49,50)43-32(46)25-11-12-29(42-31(25)39)44-20-13-26(33(44)47)51-21-14-27-37(15-16-37)38(27)17-18-38;20-15-11(17(24)25)1-2-14(21-15)22-9-3-12(16(22)23)26-10-4-13-18(5-6-18)19(13)7-8-19;1-18(2,3)27-17(24)23-13-14(12-19(23,4)5)8-7-11-21-15-9-6-10-16(22-15)28(20,25)26/h6,9-12,24,26-27H,7-8,13-23H2,1-5H3,(H,40,41)(H,43,46);1-2,12-13H,3-10H2,(H,24,25);6,9-10,14H,7-8,11-13H2,1-5H3,(H,21,22)(H2,20,25,26)/t24-,26?;;14-/m0.0/s1
InChIKeyISSNTMPXFHFINW-SFLCGNOZSA-N
MW1560.78 g/mol
LogP12.27
Rot. Bonds25

About tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid

tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 158794746) has the molecular formula C76H104Cl2N12O15S2 and a molecular weight of 1560.78 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
PubChem CID158794746
Molecular FormulaC76H104Cl2N12O15S2
Molecular Weight1560.78 g/mol
Exact Mass1558.66
IUPAC Nametert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5C6(CC6)C56CC6)C4=O)nc3Cl)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(N)(=O)=O)n2)CC1(C)C.O=C(O)c1ccc(N2CCC(OCCC3C4(CC4)C34CC4)C2=O)nc1Cl
InChIInChI=1S/C38H51ClN6O7S.C19H21ClN2O4.C19H32N4O4S/c1-35(2,3)52-34(48)45-23-24(22-36(45,4)5)8-7-19-40-28-9-6-10-30(41-28)53(49,50)43-32(46)25-11-12-29(42-31(25)39)44-20-13-26(33(44)47)51-21-14-27-37(15-16-37)38(27)17-18-38;20-15-11(17(24)25)1-2-14(21-15)22-9-3-12(16(22)23)26-10-4-13-18(5-6-18)19(13)7-8-19;1-18(2,3)27-17(24)23-13-14(12-19(23,4)5)8-7-11-21-15-9-6-10-16(22-15)28(20,25)26/h6,9-12,24,26-27H,7-8,13-23H2,1-5H3,(H,40,41)(H,43,46);1-2,12-13H,3-10H2,(H,24,25);6,9-10,14H,7-8,11-13H2,1-5H3,(H,21,22)(H2,20,25,26)/t24-,26?;;14-/m0.0/s1
InChIKeyISSNTMPXFHFINW-SFLCGNOZSA-N
XLogP12.27
TPSA354.48 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001560.78
LogP ≤ 512.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-2,2-dioxo-8-[2-oxo-3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-1-yl]-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-(4,4,4-trifluoro-3,3-dimethylbutoxy)pyrrolidin-2-one
CID 158715218
2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide
CID 139389279
(4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 139389652
tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[2-oxo-3-(2-spiro[2.5]octan-8-ylethoxy)pyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139399880
(4S)-4-[3-[[6-[[2-chloro-6-[(3R)-3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 139416317
tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 152713395
2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide;dihydrochloride
CID 155677168
8-chloro-12,12-dimethyl-2,2-dioxo-2lambda6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one;2,6-dichloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid;1-(3,3-dimethylbutyl)imidazolidin-2-one;8-[3-(3,3-dimethylbutyl)-2-oxoimidazolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2lambda6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one;6-[3-(3,3-dimethylcyclopentyl)propylamino]pyridine-2-sulfonamide
CID 157298685
N-(2-aminoethyl)-2,2-dimethylpropanamide;tert-butyl 2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;8-chloro-12,12,17-trimethyl-2,2-dioxo-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid;3,3-dimethylbutanal;N-[2-(3,3-dimethylbutylamino)ethyl]-2,2-dimethylpropanamide;bis(1-(3,3-dimethylbutyl)imidazolidin-2-one)
CID 157367815
(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-8-[3-(3,3-dimethylbutoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-(3,3-dimethylbutoxy)pyrrolidin-2-one
CID 157461561
2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]pyridine-3-carboxamide;2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]pyridine-3-carboxylic acid;6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]pyridine-2-sulfonamide
CID 157539738
Tert-butyl 4-[4-[[6-[[2-chloro-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl 2,2-dimethyl-4-[4-[(6-sulfamoyl-2-pyridinyl)amino]butyl]pyrrolidine-1-carboxylate;2-chloro-6-[4-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
CID 157584729

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid (CID 158794746) is tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5C6(CC6)C56CC6)C4=O)nc3Cl)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(N)(=O)=O)n2)CC1(C)C.O=C(O)c1ccc(N2CCC(OCCC3C4(CC4)C34CC4)C2=O)nc1Cl.
What is the InChIKey of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is ISSNTMPXFHFINW-SFLCGNOZSA-N. The full InChI is InChI=1S/C38H51ClN6O7S.C19H21ClN2O4.C19H32N4O4S/c1-35(2,3)52-34(48)45-23-24(22-36(45,4)5)8-7-19-40-28-9-6-10-30(41-28)53(49,50)43-32(46)25-11-12-29(42-31(25)39)44-20-13-26(33(44)47)51-21-14-27-37(15-16-37)38(27)17-18-38;20-15-11(17(24)25)1-2-14(21-15)22-9-3-12(16(22)23)26-10-4-13-18(5-6-18)19(13)7-8-19;1-18(2,3)27-17(24)23-13-14(12-19(23,4)5)8-7-11-21-15-9-6-10-16(22-15)28(20,25)26/h6,9-12,24,26-27H,7-8,13-23H2,1-5H3,(H,40,41)(H,43,46);1-2,12-13H,3-10H2,(H,24,25);6,9-10,14H,7-8,11-13H2,1-5H3,(H,21,22)(H2,20,25,26)/t24-,26?;;14-/m0.0/s1.
What are the key properties of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid?
tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 1560.78 g/mol, XLogP of 12.27, 25 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate;2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 158794746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).