4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;ethyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;3-[3-[4-hydroxybutyl-[3-(3-methylbutoxy)-3-oxopropyl]amino]propanoyloxy]butyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate;methyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate

C103H142N8O18S8 — CID 159401569

IUPAC4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;ethyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;3-[3-[4-hydroxybutyl-[3-(3-methylbutoxy)-3-oxopropyl]amino]propanoyloxy]butyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate;methyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate
SMILESCC(C)CCOC(=O)CCN(CCCCO)CCC(=O)OC(C)CCOC(=O)CCCc1ccc(SSc2ccc(N)cc2)cc1.CCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCCCOC(=O)CCNc1ccc(SSc2ccc(N)cc2)cc1.CCOC(=O)CCNc1ccc(SSc2ccc(N)cc2)cc1.COC(=O)CCCc1ccc(SSc2ccc(N)cc2)cc1
InChIInChI=1S/C35H52N2O7S2.C34H51N3O7S2.C17H20N2O2S2.C17H19NO2S2/c1-27(2)19-25-42-34(40)17-22-37(21-4-5-24-38)23-18-35(41)44-28(3)20-26-43-33(39)8-6-7-29-9-13-31(14-10-29)45-46-32-15-11-30(36)12-16-32;1-2-3-25-42-33(40)18-22-37(21-5-4-6-24-38)23-19-34(41)44-27-8-7-26-43-32(39)17-20-36-29-11-15-31(16-12-29)46-45-30-13-9-28(35)10-14-30;1-2-21-17(20)11-12-19-14-5-9-16(10-6-14)23-22-15-7-3-13(18)4-8-15;1-20-17(19)4-2-3-13-5-9-15(10-6-13)21-22-16-11-7-14(18)8-12-16/h9-16,27-28,38H,4-8,17-26,36H2,1-3H3;9-16,36,38H,2-8,17-27,35H2,1H3;3-10,19H,2,11-12,18H2,1H3;5-12H,2-4,18H2,1H3
InChIKeyLNKDMHJSPILZPX-UHFFFAOYSA-N
MW2036.84 g/mol
LogP22.02
Rot. Bonds65

About 4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;ethyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;3-[3-[4-hydroxybutyl-[3-(3-methylbutoxy)-3-oxopropyl]amino]propanoyloxy]butyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate;methyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate

4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;ethyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;3-[3-[4-hydroxybutyl-[3-(3-methylbutoxy)-3-oxopropyl]amino]propanoyloxy]butyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate;methyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate (PubChem CID 159401569) has the molecular formula C103H142N8O18S8 and a molecular weight of 2036.84 g/mol. Its IUPAC name is 4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;ethyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;3-[3-[4-hydroxybutyl-[3-(3-methylbutoxy)-3-oxopropyl]amino]propanoyloxy]butyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate;methyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate.

Molecular Properties

Compound Name4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;ethyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;3-[3-[4-hydroxybutyl-[3-(3-methylbutoxy)-3-oxopropyl]amino]propanoyloxy]butyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate;methyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate
PubChem CID159401569
Molecular FormulaC103H142N8O18S8
Molecular Weight2036.84 g/mol
Exact Mass2034.82
IUPAC Name4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;ethyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;3-[3-[4-hydroxybutyl-[3-(3-methylbutoxy)-3-oxopropyl]amino]propanoyloxy]butyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate;methyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate
SMILESCC(C)CCOC(=O)CCN(CCCCO)CCC(=O)OC(C)CCOC(=O)CCCc1ccc(SSc2ccc(N)cc2)cc1.CCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCCCOC(=O)CCNc1ccc(SSc2ccc(N)cc2)cc1.CCOC(=O)CCNc1ccc(SSc2ccc(N)cc2)cc1.COC(=O)CCCc1ccc(SSc2ccc(N)cc2)cc1
InChIInChI=1S/C35H52N2O7S2.C34H51N3O7S2.C17H20N2O2S2.C17H19NO2S2/c1-27(2)19-25-42-34(40)17-22-37(21-4-5-24-38)23-18-35(41)44-28(3)20-26-43-33(39)8-6-7-29-9-13-31(14-10-29)45-46-32-15-11-30(36)12-16-32;1-2-3-25-42-33(40)18-22-37(21-5-4-6-24-38)23-19-34(41)44-27-8-7-26-43-32(39)17-20-36-29-11-15-31(16-12-29)46-45-30-13-9-28(35)10-14-30;1-2-21-17(20)11-12-19-14-5-9-16(10-6-14)23-22-15-7-3-13(18)4-8-15;1-20-17(19)4-2-3-13-5-9-15(10-6-13)21-22-16-11-7-14(18)8-12-16/h9-16,27-28,38H,4-8,17-26,36H2,1-3H3;9-16,36,38H,2-8,17-27,35H2,1H3;3-10,19H,2,11-12,18H2,1H3;5-12H,2-4,18H2,1H3
InChIKeyLNKDMHJSPILZPX-UHFFFAOYSA-N
XLogP22.02
TPSA385.48 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds65
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002036.84
LogP ≤ 522.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;ethyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;3-[3-[4-hydroxybutyl-[3-(3-methylbutoxy)-3-oxopropyl]amino]propanoyloxy]butyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate;methyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate with MolForge

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Related Compounds

2-[4-[2-[4-[2-[3-[[3-[2-[4-[2-[4-[2-[6-(2-aminoethyldisulfanyl)hexanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 6-(2-aminoethyldisulfanyl)hexanoate;4-[3-[[3-[4-[3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoyloxy]butoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;3-[3-[[3-[3-[4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoyloxy]butoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]propanoyloxy]butyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate;4-[3-[5-hydroxypentyl-[3-[4-[3-[3-(4-methylpiperazin-1-yl)propylamino]propanoyloxy]butoxy]-3-oxopropyl]amino]propanoyloxy]butyl 3-[3-(4-methylpiperazin-1-yl)propylamino]propanoate
CID 160534854
ethane;3-[5-hydroxypentyl(3-oxopropyl)amino]propanal;bis((3-methoxy-2,2-dimethylpropyl) 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate)
CID 142554550
6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate
CID 138538334
butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate
CID 176880609
3-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]propanoate
CID 176880703
4-(4-hexylphenyl)butyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 169030231
butyl 4-(4-aminophenyl)butanoate
CID 89374601
4-hydroxybutyl 4-[(3-ethoxy-3-oxopropyl)amino]benzoate
CID 21163287
octan-2-yl 3-(4-methylanilino)propanoate
CID 63540921
3-[3-[5-hydroxypentyl(methyl)amino]propanoyloxy]butyl butanoate
CID 176734629
methyl 4-(4-hexylanilino)butanoate
CID 142177665
4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate
CID 172526789

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;ethyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;3-[3-[4-hydroxybutyl-[3-(3-methylbutoxy)-3-oxopropyl]amino]propanoyloxy]butyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate;methyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate?
The IUPAC name of 4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;ethyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;3-[3-[4-hydroxybutyl-[3-(3-methylbutoxy)-3-oxopropyl]amino]propanoyloxy]butyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate;methyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate (CID 159401569) is 4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;ethyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;3-[3-[4-hydroxybutyl-[3-(3-methylbutoxy)-3-oxopropyl]amino]propanoyloxy]butyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate;methyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate.
What is the SMILES notation for 4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;ethyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;3-[3-[4-hydroxybutyl-[3-(3-methylbutoxy)-3-oxopropyl]amino]propanoyloxy]butyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate;methyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate?
The canonical SMILES for 4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;ethyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;3-[3-[4-hydroxybutyl-[3-(3-methylbutoxy)-3-oxopropyl]amino]propanoyloxy]butyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate;methyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate is CC(C)CCOC(=O)CCN(CCCCO)CCC(=O)OC(C)CCOC(=O)CCCc1ccc(SSc2ccc(N)cc2)cc1.CCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCCCOC(=O)CCNc1ccc(SSc2ccc(N)cc2)cc1.CCOC(=O)CCNc1ccc(SSc2ccc(N)cc2)cc1.COC(=O)CCCc1ccc(SSc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;ethyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;3-[3-[4-hydroxybutyl-[3-(3-methylbutoxy)-3-oxopropyl]amino]propanoyloxy]butyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate;methyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate?
The InChIKey is LNKDMHJSPILZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O7S2.C34H51N3O7S2.C17H20N2O2S2.C17H19NO2S2/c1-27(2)19-25-42-34(40)17-22-37(21-4-5-24-38)23-18-35(41)44-28(3)20-26-43-33(39)8-6-7-29-9-13-31(14-10-29)45-46-32-15-11-30(36)12-16-32;1-2-3-25-42-33(40)18-22-37(21-5-4-6-24-38)23-19-34(41)44-27-8-7-26-43-32(39)17-20-36-29-11-15-31(16-12-29)46-45-30-13-9-28(35)10-14-30;1-2-21-17(20)11-12-19-14-5-9-16(10-6-14)23-22-15-7-3-13(18)4-8-15;1-20-17(19)4-2-3-13-5-9-15(10-6-13)21-22-16-11-7-14(18)8-12-16/h9-16,27-28,38H,4-8,17-26,36H2,1-3H3;9-16,36,38H,2-8,17-27,35H2,1H3;3-10,19H,2,11-12,18H2,1H3;5-12H,2-4,18H2,1H3.
What are the key properties of 4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;ethyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;3-[3-[4-hydroxybutyl-[3-(3-methylbutoxy)-3-oxopropyl]amino]propanoyloxy]butyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate;methyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate?
4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;ethyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;3-[3-[4-hydroxybutyl-[3-(3-methylbutoxy)-3-oxopropyl]amino]propanoyloxy]butyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate;methyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate has a molecular weight of 2036.84 g/mol, XLogP of 22.02, 65 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-butoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;ethyl 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate;3-[3-[4-hydroxybutyl-[3-(3-methylbutoxy)-3-oxopropyl]amino]propanoyloxy]butyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate;methyl 4-[4-[(4-aminophenyl)disulfanyl]phenyl]butanoate is sourced from PubChem (CID 159401569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).