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

C205H304N18O40S12 — CID 160534854

IUPAC2-[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
SMILESCC(C)(c1ccc(OCCOC(=O)CCCCCSSCCN)cc1)c1ccc(OCCOC(=O)CCN(CCCCCO)CCC(=O)OCCOc2ccc(C(C)(C)c3ccc(OCCOC(=O)CCCCCSSCCN)cc3)cc2)cc1.CC(CCOC(=O)CCN(CCCCO)CCC(=O)OC(C)CCOC(=O)CCCc1ccc(SSc2ccc(N)cc2)cc1)OC(=O)CCCc1ccc(SSc2ccc(N)cc2)cc1.CN1CCN(CCCNCCC(=O)OCCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCCCOC(=O)CCNCCCN2CCN(C)CC2)CC1.Nc1ccc(SSc2ccc(NCCC(=O)OCCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCCCOC(=O)CCNc3ccc(SSc4ccc(N)cc4)cc3)cc2)cc1
InChIInChI=1S/C65H95N3O13S4.C50H65N3O9S4.C49H65N5O9S4.C41H79N7O9/c1-64(2,52-16-24-56(25-17-52)74-40-44-78-60(70)14-8-5-12-48-82-84-50-34-66)54-20-28-58(29-21-54)76-42-46-80-62(72)32-37-68(36-10-7-11-39-69)38-33-63(73)81-47-43-77-59-30-22-55(23-31-59)65(3,4)53-18-26-57(27-19-53)75-41-45-79-61(71)15-9-6-13-49-83-85-51-35-67;1-37(61-49(57)10-6-8-40-13-21-44(22-14-40)64-66-46-25-17-42(52)18-26-46)30-36-60-48(56)27-32-53(31-3-4-34-54)33-28-50(58)62-38(2)29-35-59-47(55)9-5-7-39-11-19-43(20-12-39)63-65-45-23-15-41(51)16-24-45;50-38-8-16-42(17-9-38)64-66-44-20-12-40(13-21-44)52-28-24-46(56)60-34-4-6-36-62-48(58)26-31-54(30-2-1-3-33-55)32-27-49(59)63-37-7-5-35-61-47(57)25-29-53-41-14-22-45(23-15-41)67-65-43-18-10-39(51)11-19-43;1-44-25-29-47(30-26-44)21-10-16-42-18-12-38(50)54-34-6-8-36-56-40(52)14-23-46(20-4-3-5-33-49)24-15-41(53)57-37-9-7-35-55-39(51)13-19-43-17-11-22-48-31-27-45(2)28-32-48/h16-31,69H,5-15,32-51,66-67H2,1-4H3;11-26,37-38,54H,3-10,27-36,51-52H2,1-2H3;8-23,52-53,55H,1-7,24-37,50-51H2;42-43,49H,3-37H2,1-2H3
InChIKeyQWAFDSPTLMKCRM-UHFFFAOYSA-N
MW4045.58 g/mol
LogP33.08
Rot. Bonds151

About 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

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 (PubChem CID 160534854) has the molecular formula C205H304N18O40S12 and a molecular weight of 4045.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID160534854
Molecular FormulaC205H304N18O40S12
Molecular Weight4045.58 g/mol
Exact Mass4041.90
IUPAC Name2-[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
SMILESCC(C)(c1ccc(OCCOC(=O)CCCCCSSCCN)cc1)c1ccc(OCCOC(=O)CCN(CCCCCO)CCC(=O)OCCOc2ccc(C(C)(C)c3ccc(OCCOC(=O)CCCCCSSCCN)cc3)cc2)cc1.CC(CCOC(=O)CCN(CCCCO)CCC(=O)OC(C)CCOC(=O)CCCc1ccc(SSc2ccc(N)cc2)cc1)OC(=O)CCCc1ccc(SSc2ccc(N)cc2)cc1.CN1CCN(CCCNCCC(=O)OCCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCCCOC(=O)CCNCCCN2CCN(C)CC2)CC1.Nc1ccc(SSc2ccc(NCCC(=O)OCCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCCCOC(=O)CCNc3ccc(SSc4ccc(N)cc4)cc3)cc2)cc1
InChIInChI=1S/C65H95N3O13S4.C50H65N3O9S4.C49H65N5O9S4.C41H79N7O9/c1-64(2,52-16-24-56(25-17-52)74-40-44-78-60(70)14-8-5-12-48-82-84-50-34-66)54-20-28-58(29-21-54)76-42-46-80-62(72)32-37-68(36-10-7-11-39-69)38-33-63(73)81-47-43-77-59-30-22-55(23-31-59)65(3,4)53-18-26-57(27-19-53)75-41-45-79-61(71)15-9-6-13-49-83-85-51-35-67;1-37(61-49(57)10-6-8-40-13-21-44(22-14-40)64-66-46-25-17-42(52)18-26-46)30-36-60-48(56)27-32-53(31-3-4-34-54)33-28-50(58)62-38(2)29-35-59-47(55)9-5-7-39-11-19-43(20-12-39)63-65-45-23-15-41(51)16-24-45;50-38-8-16-42(17-9-38)64-66-44-20-12-40(13-21-44)52-28-24-46(56)60-34-4-6-36-62-48(58)26-31-54(30-2-1-3-33-55)32-27-49(59)63-37-7-5-35-61-47(57)25-29-53-41-14-22-45(23-15-41)67-65-43-18-10-39(51)11-19-43;1-44-25-29-47(30-26-44)21-10-16-42-18-12-38(50)54-34-6-8-36-56-40(52)14-23-46(20-4-3-5-33-49)24-15-41(53)57-37-9-7-35-55-39(51)13-19-43-17-11-22-48-31-27-45(2)28-32-48/h16-31,69H,5-15,32-51,66-67H2,1-4H3;11-26,37-38,54H,3-10,27-36,51-52H2,1-2H3;8-23,52-53,55H,1-7,24-37,50-51H2;42-43,49H,3-37H2,1-2H3
InChIKeyQWAFDSPTLMKCRM-UHFFFAOYSA-N
XLogP33.08
TPSA768.80 Ų
H-Bond Donors14
H-Bond Acceptors70
Rotatable Bonds151
Heavy Atoms275
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004045.58
LogP ≤ 533.08
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1070

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 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 with MolForge

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Launch Full Analysis

Related Compounds

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
[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-[4-hydroxybutyl-[3-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-(2-piperazin-1-ylethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]-3-oxopropyl]amino]propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-(2-piperazin-1-ylethylamino)propanoate
CID 177070203
ethane;3-[5-hydroxypentyl(3-oxopropyl)amino]propanal;bis((3-methoxy-2,2-dimethylpropyl) 3-[4-[(4-aminophenyl)disulfanyl]anilino]propanoate)
CID 142554550
4-[3-[[3-[4-(8-amino-5-methyloctanoyl)oxybutoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butyl 9-amino-6-methylnonanoate;4-[3-[[3-[4-(7-aminononanoyloxy)butoxy]-3-oxopropyl]-(4-hydroxybutyl)amino]propanoyloxy]butyl 7-aminononanoate;4-[3-[4-hydroxybutyl-[3-[4-(10-hydroxydecanoyloxy)butoxy]-3-oxopropyl]amino]propanoyloxy]butyl 10-hydroxydecanoate;4-[3-[4-hydroxybutyl-[3-[4-[7-(4-methylpiperazin-1-yl)heptanoyloxy]butoxy]-3-oxopropyl]amino]propanoyloxy]butyl 7-(4-methylpiperazin-1-yl)heptanoate;4-[3-[[3-[4-(10-hydroxydecanoyloxy)butoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butyl 10-hydroxydecanoate
CID 165015397
3-[3-[(3-ethoxy-3-oxopropyl)-(5-hydroxypentyl)amino]propanoyloxy]butyl 3-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]propanoate
CID 176880703
2,2-bis[3-[3-(4-methylpiperazin-1-yl)propylamino]propanoyloxymethyl]butyl 4-[4-hydroxybutyl-(3-methoxy-3-oxopropyl)amino]-4-methylpentanoate
CID 167290398
pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 167418965
2-[3-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate
CID 165403739
2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethanamine;2-(2-aminoethyldisulfanyl)ethanamine;2-[(2-aminophenyl)disulfanyl]aniline;4-[(4-aminophenyl)disulfanyl]aniline;2-(3-aminopropylamino)ethanol;2,2-bis(prop-2-enoyloxymethyl)butyl benzoate;2,2-dimethylpropane-1,3-diamine;2-(1H-imidazol-5-yl)ethanamine;3-imidazol-1-ylpropan-1-amine;2-methylpentane-1,5-diamine;3-(4-methylpiperazin-1-yl)propan-1-amine;pentane-1,3-diamine;propane-1,3-diamine;prop-2-enal;2-[6-(2-prop-2-enoyloxyethoxy)hexoxy]ethyl prop-2-enoate;2-[2-(6-prop-2-enoyloxyhexanoyloxy)ethoxy]ethyl 6-hydroxyhexanoate
CID 159223896
6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate
CID 138538334
4-[5-[[3-[4-[3-[3-(2-hydroxyethylamino)propylamino]propanoyloxy]butoxy]-3-oxopropyl]-(5-hydroxypentyl)amino]-3-oxopentan-2-yl]oxybutyl 3-[3-(2-hydroxyethylamino)propylamino]propanoate
CID 170003075
4-(4-hexylphenyl)butyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 169030231

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(c1ccc(OCCOC(=O)CCCCCSSCCN)cc1)c1ccc(OCCOC(=O)CCN(CCCCCO)CCC(=O)OCCOc2ccc(C(C)(C)c3ccc(OCCOC(=O)CCCCCSSCCN)cc3)cc2)cc1.CC(CCOC(=O)CCN(CCCCO)CCC(=O)OC(C)CCOC(=O)CCCc1ccc(SSc2ccc(N)cc2)cc1)OC(=O)CCCc1ccc(SSc2ccc(N)cc2)cc1.CN1CCN(CCCNCCC(=O)OCCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCCCOC(=O)CCNCCCN2CCN(C)CC2)CC1.Nc1ccc(SSc2ccc(NCCC(=O)OCCCCOC(=O)CCN(CCCCCO)CCC(=O)OCCCCOC(=O)CCNc3ccc(SSc4ccc(N)cc4)cc3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is QWAFDSPTLMKCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H95N3O13S4.C50H65N3O9S4.C49H65N5O9S4.C41H79N7O9/c1-64(2,52-16-24-56(25-17-52)74-40-44-78-60(70)14-8-5-12-48-82-84-50-34-66)54-20-28-58(29-21-54)76-42-46-80-62(72)32-37-68(36-10-7-11-39-69)38-33-63(73)81-47-43-77-59-30-22-55(23-31-59)65(3,4)53-18-26-57(27-19-53)75-41-45-79-61(71)15-9-6-13-49-83-85-51-35-67;1-37(61-49(57)10-6-8-40-13-21-44(22-14-40)64-66-46-25-17-42(52)18-26-46)30-36-60-48(56)27-32-53(31-3-4-34-54)33-28-50(58)62-38(2)29-35-59-47(55)9-5-7-39-11-19-43(20-12-39)63-65-45-23-15-41(51)16-24-45;50-38-8-16-42(17-9-38)64-66-44-20-12-40(13-21-44)52-28-24-46(56)60-34-4-6-36-62-48(58)26-31-54(30-2-1-3-33-55)32-27-49(59)63-37-7-5-35-61-47(57)25-29-53-41-14-22-45(23-15-41)67-65-43-18-10-39(51)11-19-43;1-44-25-29-47(30-26-44)21-10-16-42-18-12-38(50)54-34-6-8-36-56-40(52)14-23-46(20-4-3-5-33-49)24-15-41(53)57-37-9-7-35-55-39(51)13-19-43-17-11-22-48-31-27-45(2)28-32-48/h16-31,69H,5-15,32-51,66-67H2,1-4H3;11-26,37-38,54H,3-10,27-36,51-52H2,1-2H3;8-23,52-53,55H,1-7,24-37,50-51H2;42-43,49H,3-37H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 4045.58 g/mol, XLogP of 33.08, 151 rotatable bonds, 14 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160534854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).