acetylene;benzyl 4-aminobutanoate;benzyl 4-[[4-(4-aminobutylamino)quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylamino]quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carbonyl]amino]butanoate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate;but-2-yne;4-[[4-[4-(diaminomethylideneamino)butylamino]quinoline-3-carbonyl]amino]butanoic acid;hexa-1,3,5-triyne;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carboxylic acid;penta-1,3-diyne;prop-1-yne

C172H220F3N27O30S — CID 161481886

IUPACacetylene;benzyl 4-aminobutanoate;benzyl 4-[[4-(4-aminobutylamino)quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylamino]quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carbonyl]amino]butanoate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate;but-2-yne;4-[[4-[4-(diaminomethylideneamino)butylamino]quinoline-3-carbonyl]amino]butanoic acid;hexa-1,3,5-triyne;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carboxylic acid;penta-1,3-diyne;prop-1-yne
SMILESC#C.C#CC.C#CC#CC.C#CC#CC#C.CC#CC.CC(C)(C)OC(=O)NC(=NCCCCNc1c(C(=O)NCCCC(=O)OCc2ccccc2)cnc2ccccc12)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NC(=NS(=O)(=O)C(F)(F)F)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCCCCNc1c(C(=O)NCCCC(=O)OCc2ccccc2)cnc2ccccc12.CC(C)(C)OC(=O)NCCCCNc1c(C(=O)O)cnc2ccccc12.NC(N)=NCCCCNc1c(C(=O)NCCCC(=O)O)cnc2ccccc12.NCCCC(=O)OCc1ccccc1.NCCCCNc1c(C(=O)NCCCC(=O)OCc2ccccc2)cnc2ccccc12
InChIInChI=1S/C36H48N6O7.C30H38N4O5.C25H30N4O3.C19H26N6O3.C19H25N3O4.C12H20F3N3O6S.C11H15NO2.C6H2.C5H4.C4H6.C3H4.C2H2/c1-35(2,3)48-33(45)41-32(42-34(46)49-36(4,5)6)39-21-13-12-20-37-30-26-17-10-11-18-28(26)40-23-27(30)31(44)38-22-14-19-29(43)47-24-25-15-8-7-9-16-25;1-30(2,3)39-29(37)33-18-10-9-17-31-27-23-14-7-8-15-25(23)34-20-24(27)28(36)32-19-11-16-26(35)38-21-22-12-5-4-6-13-22;26-14-6-7-15-27-24-20-11-4-5-12-22(20)29-17-21(24)25(31)28-16-8-13-23(30)32-18-19-9-2-1-3-10-19;20-19(21)24-10-4-3-9-22-17-13-6-1-2-7-15(13)25-12-14(17)18(28)23-11-5-8-16(26)27;1-19(2,3)26-18(25)21-11-7-6-10-20-16-13-8-4-5-9-15(13)22-12-14(16)17(23)24;1-10(2,3)23-8(19)16-7(17-9(20)24-11(4,5)6)18-25(21,22)12(13,14)15;12-8-4-7-11(13)14-9-10-5-2-1-3-6-10;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2/h7-11,15-18,23H,12-14,19-22,24H2,1-6H3,(H,37,40)(H,38,44)(H2,39,41,42,45,46);4-8,12-15,20H,9-11,16-19,21H2,1-3H3,(H,31,34)(H,32,36)(H,33,37);1-5,9-12,17H,6-8,13-16,18,26H2,(H,27,29)(H,28,31);1-2,6-7,12H,3-5,8-11H2,(H,22,25)(H,23,28)(H,26,27)(H4,20,21,24);4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,20,22)(H,21,25)(H,23,24);1-6H3,(H2,16,17,18,19,20);1-3,5-6H,4,7-9,12H2;1-2H;1H,2H3;1-2H3;1H,2H3;1-2H
InChIKeyWELVXINQXNSOES-UHFFFAOYSA-N
MW3234.87 g/mol
LogP26.40
Rot. Bonds62

About acetylene;benzyl 4-aminobutanoate;benzyl 4-[[4-(4-aminobutylamino)quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylamino]quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carbonyl]amino]butanoate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate;but-2-yne;4-[[4-[4-(diaminomethylideneamino)butylamino]quinoline-3-carbonyl]amino]butanoic acid;hexa-1,3,5-triyne;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carboxylic acid;penta-1,3-diyne;prop-1-yne

acetylene;benzyl 4-aminobutanoate;benzyl 4-[[4-(4-aminobutylamino)quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylamino]quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carbonyl]amino]butanoate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate;but-2-yne;4-[[4-[4-(diaminomethylideneamino)butylamino]quinoline-3-carbonyl]amino]butanoic acid;hexa-1,3,5-triyne;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carboxylic acid;penta-1,3-diyne;prop-1-yne (PubChem CID 161481886) has the molecular formula C172H220F3N27O30S and a molecular weight of 3234.87 g/mol. Its IUPAC name is acetylene;benzyl 4-aminobutanoate;benzyl 4-[[4-(4-aminobutylamino)quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylamino]quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carbonyl]amino]butanoate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate;but-2-yne;4-[[4-[4-(diaminomethylideneamino)butylamino]quinoline-3-carbonyl]amino]butanoic acid;hexa-1,3,5-triyne;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carboxylic acid;penta-1,3-diyne;prop-1-yne.

Molecular Properties

Compound Nameacetylene;benzyl 4-aminobutanoate;benzyl 4-[[4-(4-aminobutylamino)quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylamino]quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carbonyl]amino]butanoate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate;but-2-yne;4-[[4-[4-(diaminomethylideneamino)butylamino]quinoline-3-carbonyl]amino]butanoic acid;hexa-1,3,5-triyne;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carboxylic acid;penta-1,3-diyne;prop-1-yne
PubChem CID161481886
Molecular FormulaC172H220F3N27O30S
Molecular Weight3234.87 g/mol
Exact Mass3232.62
IUPAC Nameacetylene;benzyl 4-aminobutanoate;benzyl 4-[[4-(4-aminobutylamino)quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylamino]quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carbonyl]amino]butanoate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate;but-2-yne;4-[[4-[4-(diaminomethylideneamino)butylamino]quinoline-3-carbonyl]amino]butanoic acid;hexa-1,3,5-triyne;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carboxylic acid;penta-1,3-diyne;prop-1-yne
SMILESC#C.C#CC.C#CC#CC.C#CC#CC#C.CC#CC.CC(C)(C)OC(=O)NC(=NCCCCNc1c(C(=O)NCCCC(=O)OCc2ccccc2)cnc2ccccc12)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NC(=NS(=O)(=O)C(F)(F)F)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCCCCNc1c(C(=O)NCCCC(=O)OCc2ccccc2)cnc2ccccc12.CC(C)(C)OC(=O)NCCCCNc1c(C(=O)O)cnc2ccccc12.NC(N)=NCCCCNc1c(C(=O)NCCCC(=O)O)cnc2ccccc12.NCCCC(=O)OCc1ccccc1.NCCCCNc1c(C(=O)NCCCC(=O)OCc2ccccc2)cnc2ccccc12
InChIInChI=1S/C36H48N6O7.C30H38N4O5.C25H30N4O3.C19H26N6O3.C19H25N3O4.C12H20F3N3O6S.C11H15NO2.C6H2.C5H4.C4H6.C3H4.C2H2/c1-35(2,3)48-33(45)41-32(42-34(46)49-36(4,5)6)39-21-13-12-20-37-30-26-17-10-11-18-28(26)40-23-27(30)31(44)38-22-14-19-29(43)47-24-25-15-8-7-9-16-25;1-30(2,3)39-29(37)33-18-10-9-17-31-27-23-14-7-8-15-25(23)34-20-24(27)28(36)32-19-11-16-26(35)38-21-22-12-5-4-6-13-22;26-14-6-7-15-27-24-20-11-4-5-12-22(20)29-17-21(24)25(31)28-16-8-13-23(30)32-18-19-9-2-1-3-10-19;20-19(21)24-10-4-3-9-22-17-13-6-1-2-7-15(13)25-12-14(17)18(28)23-11-5-8-16(26)27;1-19(2,3)26-18(25)21-11-7-6-10-20-16-13-8-4-5-9-15(13)22-12-14(16)17(23)24;1-10(2,3)23-8(19)16-7(17-9(20)24-11(4,5)6)18-25(21,22)12(13,14)15;12-8-4-7-11(13)14-9-10-5-2-1-3-6-10;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2/h7-11,15-18,23H,12-14,19-22,24H2,1-6H3,(H,37,40)(H,38,44)(H2,39,41,42,45,46);4-8,12-15,20H,9-11,16-19,21H2,1-3H3,(H,31,34)(H,32,36)(H,33,37);1-5,9-12,17H,6-8,13-16,18,26H2,(H,27,29)(H,28,31);1-2,6-7,12H,3-5,8-11H2,(H,22,25)(H,23,28)(H,26,27)(H4,20,21,24);4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,20,22)(H,21,25)(H,23,24);1-6H3,(H2,16,17,18,19,20);1-3,5-6H,4,7-9,12H2;1-2H;1H,2H3;1-2H3;1H,2H3;1-2H
InChIKeyWELVXINQXNSOES-UHFFFAOYSA-N
XLogP26.40
TPSA826.08 Ų
H-Bond Donors21
H-Bond Acceptors42
Rotatable Bonds62
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003234.87
LogP ≤ 526.40
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;benzyl 4-aminobutanoate;benzyl 4-[[4-(4-aminobutylamino)quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylamino]quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carbonyl]amino]butanoate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate;but-2-yne;4-[[4-[4-(diaminomethylideneamino)butylamino]quinoline-3-carbonyl]amino]butanoic acid;hexa-1,3,5-triyne;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carboxylic acid;penta-1,3-diyne;prop-1-yne with MolForge

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Related Compounds

CID 157869631
CID 157869631
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate;2-chloropyrimidine;2-[4-[2-(diaminomethylideneamino)ethylamino]quinolin-3-yl]acetic acid;bis(ethyl 4-(2-aminoethylamino)quinoline-3-carboxylate);ethyl 4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylamino]quinoline-3-carboxylate;ethyl 4-chloroquinoline-3-carboxylate;ethyl 4-(propylamino)quinoline-3-carboxylate;propan-1-amine;2-[4-[2-(pyrimidin-2-ylamino)ethylamino]quinolin-3-yl]acetic acid
CID 158024560
Ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione
CID 159770956
sodium;2-(2-amino-5-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl 4-[3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;hydroxide
CID 157146666
6-[(6-acetylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide;6-[(6-fluoroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide;methyl 4-[[5-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate;4-[[5-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylic acid
CID 157163093
4-[(6-acetylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide;6-[(6-fluoroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide;methyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate;methyl 4-[[5-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate;4-[[5-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylic acid
CID 157189949
tert-butyl 3-(hydroxymethyl)-3,4-dihydro-2H-quinoline-1-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid;1,2,3,4-tetrahydroquinolin-3-ylmethanol
CID 158197605
tris(N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide);N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]quinoline-3-carboxamide;N-[2,4-difluoro-3-(quinolin-3-ylmethylamino)phenyl]propane-1-sulfonamide;quinoline-3-carbaldehyde;quinoline-3-carboxylic acid
CID 158537478
4-[(6-acetylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide;methyl 4-[3-[2-[3-(pyridin-4-ylmethyl)phenyl]acetyl]anilino]quinoline-6-carboxylate;methyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate;methyl 4-[[5-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate;4-[3-[2-[3-(pyridin-4-ylmethyl)phenyl]acetyl]anilino]quinoline-6-carboxylic acid;4-[[5-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylic acid
CID 158747635
tris(N-(3-amino-2,4-difluorophenyl)propane-1-sulfonamide);N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]quinoline-3-carboxamide;N-[2,4-difluoro-3-(quinolin-3-ylmethylamino)phenyl]propane-1-sulfonamide;methane;quinoline-3-carbaldehyde;quinoline-3-carboxylic acid
CID 159013797
Tert-butyl 4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperazine-1-carboxylate;ethyl 4-chloro-6-fluoroquinoline-3-carboxylate;ethyl 6-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;6-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;1-[4-[6-fluoro-3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(6-fluoro-4-piperidin-1-ylquinolin-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 159214951
2-(2-Amino-4-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 159328953

Frequently Asked Questions

What is the IUPAC name of acetylene;benzyl 4-aminobutanoate;benzyl 4-[[4-(4-aminobutylamino)quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylamino]quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carbonyl]amino]butanoate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate;but-2-yne;4-[[4-[4-(diaminomethylideneamino)butylamino]quinoline-3-carbonyl]amino]butanoic acid;hexa-1,3,5-triyne;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carboxylic acid;penta-1,3-diyne;prop-1-yne?
The IUPAC name of acetylene;benzyl 4-aminobutanoate;benzyl 4-[[4-(4-aminobutylamino)quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylamino]quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carbonyl]amino]butanoate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate;but-2-yne;4-[[4-[4-(diaminomethylideneamino)butylamino]quinoline-3-carbonyl]amino]butanoic acid;hexa-1,3,5-triyne;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carboxylic acid;penta-1,3-diyne;prop-1-yne (CID 161481886) is acetylene;benzyl 4-aminobutanoate;benzyl 4-[[4-(4-aminobutylamino)quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylamino]quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carbonyl]amino]butanoate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate;but-2-yne;4-[[4-[4-(diaminomethylideneamino)butylamino]quinoline-3-carbonyl]amino]butanoic acid;hexa-1,3,5-triyne;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carboxylic acid;penta-1,3-diyne;prop-1-yne.
What is the SMILES notation for acetylene;benzyl 4-aminobutanoate;benzyl 4-[[4-(4-aminobutylamino)quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylamino]quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carbonyl]amino]butanoate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate;but-2-yne;4-[[4-[4-(diaminomethylideneamino)butylamino]quinoline-3-carbonyl]amino]butanoic acid;hexa-1,3,5-triyne;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carboxylic acid;penta-1,3-diyne;prop-1-yne?
The canonical SMILES for acetylene;benzyl 4-aminobutanoate;benzyl 4-[[4-(4-aminobutylamino)quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylamino]quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carbonyl]amino]butanoate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate;but-2-yne;4-[[4-[4-(diaminomethylideneamino)butylamino]quinoline-3-carbonyl]amino]butanoic acid;hexa-1,3,5-triyne;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carboxylic acid;penta-1,3-diyne;prop-1-yne is C#C.C#CC.C#CC#CC.C#CC#CC#C.CC#CC.CC(C)(C)OC(=O)NC(=NCCCCNc1c(C(=O)NCCCC(=O)OCc2ccccc2)cnc2ccccc12)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NC(=NS(=O)(=O)C(F)(F)F)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCCCCNc1c(C(=O)NCCCC(=O)OCc2ccccc2)cnc2ccccc12.CC(C)(C)OC(=O)NCCCCNc1c(C(=O)O)cnc2ccccc12.NC(N)=NCCCCNc1c(C(=O)NCCCC(=O)O)cnc2ccccc12.NCCCC(=O)OCc1ccccc1.NCCCCNc1c(C(=O)NCCCC(=O)OCc2ccccc2)cnc2ccccc12.
What is the InChIKey of acetylene;benzyl 4-aminobutanoate;benzyl 4-[[4-(4-aminobutylamino)quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylamino]quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carbonyl]amino]butanoate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate;but-2-yne;4-[[4-[4-(diaminomethylideneamino)butylamino]quinoline-3-carbonyl]amino]butanoic acid;hexa-1,3,5-triyne;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carboxylic acid;penta-1,3-diyne;prop-1-yne?
The InChIKey is WELVXINQXNSOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O7.C30H38N4O5.C25H30N4O3.C19H26N6O3.C19H25N3O4.C12H20F3N3O6S.C11H15NO2.C6H2.C5H4.C4H6.C3H4.C2H2/c1-35(2,3)48-33(45)41-32(42-34(46)49-36(4,5)6)39-21-13-12-20-37-30-26-17-10-11-18-28(26)40-23-27(30)31(44)38-22-14-19-29(43)47-24-25-15-8-7-9-16-25;1-30(2,3)39-29(37)33-18-10-9-17-31-27-23-14-7-8-15-25(23)34-20-24(27)28(36)32-19-11-16-26(35)38-21-22-12-5-4-6-13-22;26-14-6-7-15-27-24-20-11-4-5-12-22(20)29-17-21(24)25(31)28-16-8-13-23(30)32-18-19-9-2-1-3-10-19;20-19(21)24-10-4-3-9-22-17-13-6-1-2-7-15(13)25-12-14(17)18(28)23-11-5-8-16(26)27;1-19(2,3)26-18(25)21-11-7-6-10-20-16-13-8-4-5-9-15(13)22-12-14(16)17(23)24;1-10(2,3)23-8(19)16-7(17-9(20)24-11(4,5)6)18-25(21,22)12(13,14)15;12-8-4-7-11(13)14-9-10-5-2-1-3-6-10;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2/h7-11,15-18,23H,12-14,19-22,24H2,1-6H3,(H,37,40)(H,38,44)(H2,39,41,42,45,46);4-8,12-15,20H,9-11,16-19,21H2,1-3H3,(H,31,34)(H,32,36)(H,33,37);1-5,9-12,17H,6-8,13-16,18,26H2,(H,27,29)(H,28,31);1-2,6-7,12H,3-5,8-11H2,(H,22,25)(H,23,28)(H,26,27)(H4,20,21,24);4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,20,22)(H,21,25)(H,23,24);1-6H3,(H2,16,17,18,19,20);1-3,5-6H,4,7-9,12H2;1-2H;1H,2H3;1-2H3;1H,2H3;1-2H.
What are the key properties of acetylene;benzyl 4-aminobutanoate;benzyl 4-[[4-(4-aminobutylamino)quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylamino]quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carbonyl]amino]butanoate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate;but-2-yne;4-[[4-[4-(diaminomethylideneamino)butylamino]quinoline-3-carbonyl]amino]butanoic acid;hexa-1,3,5-triyne;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carboxylic acid;penta-1,3-diyne;prop-1-yne?
acetylene;benzyl 4-aminobutanoate;benzyl 4-[[4-(4-aminobutylamino)quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylamino]quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carbonyl]amino]butanoate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate;but-2-yne;4-[[4-[4-(diaminomethylideneamino)butylamino]quinoline-3-carbonyl]amino]butanoic acid;hexa-1,3,5-triyne;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carboxylic acid;penta-1,3-diyne;prop-1-yne has a molecular weight of 3234.87 g/mol, XLogP of 26.40, 62 rotatable bonds, 21 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;benzyl 4-aminobutanoate;benzyl 4-[[4-(4-aminobutylamino)quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylamino]quinoline-3-carbonyl]amino]butanoate;benzyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carbonyl]amino]butanoate;tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate;but-2-yne;4-[[4-[4-(diaminomethylideneamino)butylamino]quinoline-3-carbonyl]amino]butanoic acid;hexa-1,3,5-triyne;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]quinoline-3-carboxylic acid;penta-1,3-diyne;prop-1-yne is sourced from PubChem (CID 161481886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).