ethyl 2,6-bis[2,6-bis[3-[2-[2-[acetyl-[2-[acetyl(methyl)amino]ethyl]amino]ethyl-propanoylamino]ethylsulfanyl]propanoylamino]hexanoylamino]hexanoate;methane;propanoic acid

C93H172N18O22S4 — CID 159962791

IUPACethyl 2,6-bis[2,6-bis[3-[2-[2-[acetyl-[2-[acetyl(methyl)amino]ethyl]amino]ethyl-propanoylamino]ethylsulfanyl]propanoylamino]hexanoylamino]hexanoate;methane;propanoic acid
SMILESC.C.CCC(=O)O.CCOC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCSCCN(CCN(CCN(C)C(C)=O)C(C)=O)C(=O)CC)NC(=O)CCSCCN(CCN(CCN(C)C(C)=O)C(C)=O)C(=O)CC)NC(=O)C(CCCCNC(=O)CCSCCN(CCN(CCN(C)C(C)=O)C(C)=O)C(=O)CC)NC(=O)CCSCCN(CCN(CCN(C)C(C)=O)C(C)=O)C(=O)CC
InChIInChI=1S/C88H158N18O20S4.C3H6O2.2CH4/c1-18-82(119)103(51-47-99(71(10)111)43-39-95(14)67(6)107)55-63-127-59-32-78(115)89-36-26-23-29-75(92-80(117)34-61-129-65-57-105(84(121)20-3)53-49-101(73(12)113)45-41-97(16)69(8)109)86(123)91-38-28-25-31-77(88(125)126-22-5)94-87(124)76(93-81(118)35-62-130-66-58-106(85(122)21-4)54-50-102(74(13)114)46-42-98(17)70(9)110)30-24-27-37-90-79(116)33-60-128-64-56-104(83(120)19-2)52-48-100(72(11)112)44-40-96(15)68(7)108;1-2-3(4)5;;/h75-77H,18-66H2,1-17H3,(H,89,115)(H,90,116)(H,91,123)(H,92,117)(H,93,118)(H,94,124);2H2,1H3,(H,4,5);2*1H4
InChIKeyODNVVIZWTXFFGS-UHFFFAOYSA-N
MW2022.77 g/mol
LogP4.37
Rot. Bonds75

About ethyl 2,6-bis[2,6-bis[3-[2-[2-[acetyl-[2-[acetyl(methyl)amino]ethyl]amino]ethyl-propanoylamino]ethylsulfanyl]propanoylamino]hexanoylamino]hexanoate;methane;propanoic acid

ethyl 2,6-bis[2,6-bis[3-[2-[2-[acetyl-[2-[acetyl(methyl)amino]ethyl]amino]ethyl-propanoylamino]ethylsulfanyl]propanoylamino]hexanoylamino]hexanoate;methane;propanoic acid (PubChem CID 159962791) has the molecular formula C93H172N18O22S4 and a molecular weight of 2022.77 g/mol. Its IUPAC name is ethyl 2,6-bis[2,6-bis[3-[2-[2-[acetyl-[2-[acetyl(methyl)amino]ethyl]amino]ethyl-propanoylamino]ethylsulfanyl]propanoylamino]hexanoylamino]hexanoate;methane;propanoic acid.

Molecular Properties

Compound Nameethyl 2,6-bis[2,6-bis[3-[2-[2-[acetyl-[2-[acetyl(methyl)amino]ethyl]amino]ethyl-propanoylamino]ethylsulfanyl]propanoylamino]hexanoylamino]hexanoate;methane;propanoic acid
PubChem CID159962791
Molecular FormulaC93H172N18O22S4
Molecular Weight2022.77 g/mol
Exact Mass2021.18
IUPAC Nameethyl 2,6-bis[2,6-bis[3-[2-[2-[acetyl-[2-[acetyl(methyl)amino]ethyl]amino]ethyl-propanoylamino]ethylsulfanyl]propanoylamino]hexanoylamino]hexanoate;methane;propanoic acid
SMILESC.C.CCC(=O)O.CCOC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCSCCN(CCN(CCN(C)C(C)=O)C(C)=O)C(=O)CC)NC(=O)CCSCCN(CCN(CCN(C)C(C)=O)C(C)=O)C(=O)CC)NC(=O)C(CCCCNC(=O)CCSCCN(CCN(CCN(C)C(C)=O)C(C)=O)C(=O)CC)NC(=O)CCSCCN(CCN(CCN(C)C(C)=O)C(C)=O)C(=O)CC
InChIInChI=1S/C88H158N18O20S4.C3H6O2.2CH4/c1-18-82(119)103(51-47-99(71(10)111)43-39-95(14)67(6)107)55-63-127-59-32-78(115)89-36-26-23-29-75(92-80(117)34-61-129-65-57-105(84(121)20-3)53-49-101(73(12)113)45-41-97(16)69(8)109)86(123)91-38-28-25-31-77(88(125)126-22-5)94-87(124)76(93-81(118)35-62-130-66-58-106(85(122)21-4)54-50-102(74(13)114)46-42-98(17)70(9)110)30-24-27-37-90-79(116)33-60-128-64-56-104(83(120)19-2)52-48-100(72(11)112)44-40-96(15)68(7)108;1-2-3(4)5;;/h75-77H,18-66H2,1-17H3,(H,89,115)(H,90,116)(H,91,123)(H,92,117)(H,93,118)(H,94,124);2H2,1H3,(H,4,5);2*1H4
InChIKeyODNVVIZWTXFFGS-UHFFFAOYSA-N
XLogP4.37
TPSA481.92 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds75
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002022.77
LogP ≤ 54.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze ethyl 2,6-bis[2,6-bis[3-[2-[2-[acetyl-[2-[acetyl(methyl)amino]ethyl]amino]ethyl-propanoylamino]ethylsulfanyl]propanoylamino]hexanoylamino]hexanoate;methane;propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-bis[2,6-bis[3-[2-[2-[acetyl-[2-[acetyl(methyl)amino]ethyl]amino]ethyl-propanoylamino]ethylsulfanyl]propanoylamino]hexanoylamino]hexanoate;methane;propanoic acid?
The IUPAC name of ethyl 2,6-bis[2,6-bis[3-[2-[2-[acetyl-[2-[acetyl(methyl)amino]ethyl]amino]ethyl-propanoylamino]ethylsulfanyl]propanoylamino]hexanoylamino]hexanoate;methane;propanoic acid (CID 159962791) is ethyl 2,6-bis[2,6-bis[3-[2-[2-[acetyl-[2-[acetyl(methyl)amino]ethyl]amino]ethyl-propanoylamino]ethylsulfanyl]propanoylamino]hexanoylamino]hexanoate;methane;propanoic acid.
What is the SMILES notation for ethyl 2,6-bis[2,6-bis[3-[2-[2-[acetyl-[2-[acetyl(methyl)amino]ethyl]amino]ethyl-propanoylamino]ethylsulfanyl]propanoylamino]hexanoylamino]hexanoate;methane;propanoic acid?
The canonical SMILES for ethyl 2,6-bis[2,6-bis[3-[2-[2-[acetyl-[2-[acetyl(methyl)amino]ethyl]amino]ethyl-propanoylamino]ethylsulfanyl]propanoylamino]hexanoylamino]hexanoate;methane;propanoic acid is C.C.CCC(=O)O.CCOC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCSCCN(CCN(CCN(C)C(C)=O)C(C)=O)C(=O)CC)NC(=O)CCSCCN(CCN(CCN(C)C(C)=O)C(C)=O)C(=O)CC)NC(=O)C(CCCCNC(=O)CCSCCN(CCN(CCN(C)C(C)=O)C(C)=O)C(=O)CC)NC(=O)CCSCCN(CCN(CCN(C)C(C)=O)C(C)=O)C(=O)CC.
What is the InChIKey of ethyl 2,6-bis[2,6-bis[3-[2-[2-[acetyl-[2-[acetyl(methyl)amino]ethyl]amino]ethyl-propanoylamino]ethylsulfanyl]propanoylamino]hexanoylamino]hexanoate;methane;propanoic acid?
The InChIKey is ODNVVIZWTXFFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H158N18O20S4.C3H6O2.2CH4/c1-18-82(119)103(51-47-99(71(10)111)43-39-95(14)67(6)107)55-63-127-59-32-78(115)89-36-26-23-29-75(92-80(117)34-61-129-65-57-105(84(121)20-3)53-49-101(73(12)113)45-41-97(16)69(8)109)86(123)91-38-28-25-31-77(88(125)126-22-5)94-87(124)76(93-81(118)35-62-130-66-58-106(85(122)21-4)54-50-102(74(13)114)46-42-98(17)70(9)110)30-24-27-37-90-79(116)33-60-128-64-56-104(83(120)19-2)52-48-100(72(11)112)44-40-96(15)68(7)108;1-2-3(4)5;;/h75-77H,18-66H2,1-17H3,(H,89,115)(H,90,116)(H,91,123)(H,92,117)(H,93,118)(H,94,124);2H2,1H3,(H,4,5);2*1H4.
What are the key properties of ethyl 2,6-bis[2,6-bis[3-[2-[2-[acetyl-[2-[acetyl(methyl)amino]ethyl]amino]ethyl-propanoylamino]ethylsulfanyl]propanoylamino]hexanoylamino]hexanoate;methane;propanoic acid?
ethyl 2,6-bis[2,6-bis[3-[2-[2-[acetyl-[2-[acetyl(methyl)amino]ethyl]amino]ethyl-propanoylamino]ethylsulfanyl]propanoylamino]hexanoylamino]hexanoate;methane;propanoic acid has a molecular weight of 2022.77 g/mol, XLogP of 4.37, 75 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-bis[2,6-bis[3-[2-[2-[acetyl-[2-[acetyl(methyl)amino]ethyl]amino]ethyl-propanoylamino]ethylsulfanyl]propanoylamino]hexanoylamino]hexanoate;methane;propanoic acid is sourced from PubChem (CID 159962791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).