zinc;bis(6-[2-[[10-[[6,6-dihydroxy-5-(methylamino)hexyl]amino]-10-oxodecanoyl]amino]pentanoyloxy]hexyl 2-(10-oxoundecanoylamino)pentanoate);2-(methylamino)-6-[[10-[[4-methyl-1-oxo-1-[6-[2-(10-oxoundecanoylamino)pentanoyloxy]hexoxy]pentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;zinc;dihydrate

C133H250N12O32Zn2+2 — CID 159488636

IUPACzinc;bis(6-[2-[[10-[[6,6-dihydroxy-5-(methylamino)hexyl]amino]-10-oxodecanoyl]amino]pentanoyloxy]hexyl 2-(10-oxoundecanoylamino)pentanoate);2-(methylamino)-6-[[10-[[4-methyl-1-oxo-1-[6-[2-(10-oxoundecanoylamino)pentanoyloxy]hexoxy]pentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;zinc;dihydrate
SMILESCCCC(NC(=O)CCCCCCCCC(C)=O)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CCCCCCCCC(=O)NCCCCC(NC)C(=O)O.CCCC(NC(=O)CCCCCCCCC(C)=O)C(=O)OCCCCCCOC(=O)C(CCC)NC(=O)CCCCCCCCC(=O)NCCCCC(NC)C(O)O.CCCC(NC(=O)CCCCCCCCC(C)=O)C(=O)OCCCCCCOC(=O)C(CCC)NC(=O)CCCCCCCCC(=O)NCCCCC(NC)C(O)O.O.O.[Zn+2].[Zn]
InChIInChI=1S/C45H82N4O10.2C44H82N4O10.2H2O.2Zn/c1-6-25-38(48-41(52)29-19-13-8-7-11-17-26-36(4)50)44(56)58-32-23-15-16-24-33-59-45(57)39(34-35(2)3)49-42(53)30-20-14-10-9-12-18-28-40(51)47-31-22-21-27-37(46-5)43(54)55;2*1-5-25-37(47-40(51)30-19-13-8-7-11-17-27-35(3)49)43(55)57-33-23-15-16-24-34-58-44(56)38(26-6-2)48-41(52)31-20-14-10-9-12-18-29-39(50)46-32-22-21-28-36(45-4)42(53)54;;;;/h35,37-39,46H,6-34H2,1-5H3,(H,47,51)(H,48,52)(H,49,53)(H,54,55);2*36-38,42,45,53-54H,5-34H2,1-4H3,(H,46,50)(H,47,51)(H,48,52);2*1H2;;/q;;;;;;+2
InChIKeyCVQLVWZLSUZXDL-UHFFFAOYSA-N
MW2660.30 g/mol
LogP18.02
Rot. Bonds120

About zinc;bis(6-[2-[[10-[[6,6-dihydroxy-5-(methylamino)hexyl]amino]-10-oxodecanoyl]amino]pentanoyloxy]hexyl 2-(10-oxoundecanoylamino)pentanoate);2-(methylamino)-6-[[10-[[4-methyl-1-oxo-1-[6-[2-(10-oxoundecanoylamino)pentanoyloxy]hexoxy]pentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;zinc;dihydrate

zinc;bis(6-[2-[[10-[[6,6-dihydroxy-5-(methylamino)hexyl]amino]-10-oxodecanoyl]amino]pentanoyloxy]hexyl 2-(10-oxoundecanoylamino)pentanoate);2-(methylamino)-6-[[10-[[4-methyl-1-oxo-1-[6-[2-(10-oxoundecanoylamino)pentanoyloxy]hexoxy]pentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;zinc;dihydrate (PubChem CID 159488636) has the molecular formula C133H250N12O32Zn2+2 and a molecular weight of 2660.30 g/mol. Its IUPAC name is zinc;bis(6-[2-[[10-[[6,6-dihydroxy-5-(methylamino)hexyl]amino]-10-oxodecanoyl]amino]pentanoyloxy]hexyl 2-(10-oxoundecanoylamino)pentanoate);2-(methylamino)-6-[[10-[[4-methyl-1-oxo-1-[6-[2-(10-oxoundecanoylamino)pentanoyloxy]hexoxy]pentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;zinc;dihydrate.

Molecular Properties

Compound Namezinc;bis(6-[2-[[10-[[6,6-dihydroxy-5-(methylamino)hexyl]amino]-10-oxodecanoyl]amino]pentanoyloxy]hexyl 2-(10-oxoundecanoylamino)pentanoate);2-(methylamino)-6-[[10-[[4-methyl-1-oxo-1-[6-[2-(10-oxoundecanoylamino)pentanoyloxy]hexoxy]pentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;zinc;dihydrate
PubChem CID159488636
Molecular FormulaC133H250N12O32Zn2+2
Molecular Weight2660.30 g/mol
Exact Mass2655.69
IUPAC Namezinc;bis(6-[2-[[10-[[6,6-dihydroxy-5-(methylamino)hexyl]amino]-10-oxodecanoyl]amino]pentanoyloxy]hexyl 2-(10-oxoundecanoylamino)pentanoate);2-(methylamino)-6-[[10-[[4-methyl-1-oxo-1-[6-[2-(10-oxoundecanoylamino)pentanoyloxy]hexoxy]pentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;zinc;dihydrate
SMILESCCCC(NC(=O)CCCCCCCCC(C)=O)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CCCCCCCCC(=O)NCCCCC(NC)C(=O)O.CCCC(NC(=O)CCCCCCCCC(C)=O)C(=O)OCCCCCCOC(=O)C(CCC)NC(=O)CCCCCCCCC(=O)NCCCCC(NC)C(O)O.CCCC(NC(=O)CCCCCCCCC(C)=O)C(=O)OCCCCCCOC(=O)C(CCC)NC(=O)CCCCCCCCC(=O)NCCCCC(NC)C(O)O.O.O.[Zn+2].[Zn]
InChIInChI=1S/C45H82N4O10.2C44H82N4O10.2H2O.2Zn/c1-6-25-38(48-41(52)29-19-13-8-7-11-17-26-36(4)50)44(56)58-32-23-15-16-24-33-59-45(57)39(34-35(2)3)49-42(53)30-20-14-10-9-12-18-28-40(51)47-31-22-21-27-37(46-5)43(54)55;2*1-5-25-37(47-40(51)30-19-13-8-7-11-17-27-35(3)49)43(55)57-33-23-15-16-24-34-58-44(56)38(26-6-2)48-41(52)31-20-14-10-9-12-18-29-39(50)46-32-22-21-28-36(45-4)42(53)54;;;;/h35,37-39,46H,6-34H2,1-5H3,(H,47,51)(H,48,52)(H,49,53)(H,54,55);2*36-38,42,45,53-54H,5-34H2,1-4H3,(H,46,50)(H,47,51)(H,48,52);2*1H2;;/q;;;;;;+2
InChIKeyCVQLVWZLSUZXDL-UHFFFAOYSA-N
XLogP18.02
TPSA688.22 Ų
H-Bond Donors17
H-Bond Acceptors32
Rotatable Bonds120
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002660.30
LogP ≤ 518.02
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze zinc;bis(6-[2-[[10-[[6,6-dihydroxy-5-(methylamino)hexyl]amino]-10-oxodecanoyl]amino]pentanoyloxy]hexyl 2-(10-oxoundecanoylamino)pentanoate);2-(methylamino)-6-[[10-[[4-methyl-1-oxo-1-[6-[2-(10-oxoundecanoylamino)pentanoyloxy]hexoxy]pentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;zinc;dihydrate with MolForge

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Related Compounds

dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
benzyl 2-(methylamino)-6-(6-oxohexanoylamino)hexanoate;6-[4-methyl-2-(8-oxononanoylamino)pentanoyl]oxyhexyl 4-methyl-2-(methylamino)pentanoate
CID 90932474
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
decyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate
CID 12983000
6-(2-acetamido-4-methylpentanoyl)oxyhexyl 4-methyl-2-(methylamino)pentanoate;6-[2-[[(E)-but-2-enoyl]amino]-4-methylpentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate
CID 91112638
2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid
CID 123241911
10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid
CID 59476985
(4S)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid
CID 141331850
tert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate
CID 159752971
2,6-bis(4-oxopentanoylamino)hexanoic acid
CID 59434222
5-(hexylamino)-2-(methylamino)-5-oxopentanoic acid
CID 168992251
(3S)-3-(hexadecanoylamino)-4-(18-methylnonadecoxy)-4-oxobutanoic acid
CID 141331869

Frequently Asked Questions

What is the IUPAC name of zinc;bis(6-[2-[[10-[[6,6-dihydroxy-5-(methylamino)hexyl]amino]-10-oxodecanoyl]amino]pentanoyloxy]hexyl 2-(10-oxoundecanoylamino)pentanoate);2-(methylamino)-6-[[10-[[4-methyl-1-oxo-1-[6-[2-(10-oxoundecanoylamino)pentanoyloxy]hexoxy]pentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;zinc;dihydrate?
The IUPAC name of zinc;bis(6-[2-[[10-[[6,6-dihydroxy-5-(methylamino)hexyl]amino]-10-oxodecanoyl]amino]pentanoyloxy]hexyl 2-(10-oxoundecanoylamino)pentanoate);2-(methylamino)-6-[[10-[[4-methyl-1-oxo-1-[6-[2-(10-oxoundecanoylamino)pentanoyloxy]hexoxy]pentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;zinc;dihydrate (CID 159488636) is zinc;bis(6-[2-[[10-[[6,6-dihydroxy-5-(methylamino)hexyl]amino]-10-oxodecanoyl]amino]pentanoyloxy]hexyl 2-(10-oxoundecanoylamino)pentanoate);2-(methylamino)-6-[[10-[[4-methyl-1-oxo-1-[6-[2-(10-oxoundecanoylamino)pentanoyloxy]hexoxy]pentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;zinc;dihydrate.
What is the SMILES notation for zinc;bis(6-[2-[[10-[[6,6-dihydroxy-5-(methylamino)hexyl]amino]-10-oxodecanoyl]amino]pentanoyloxy]hexyl 2-(10-oxoundecanoylamino)pentanoate);2-(methylamino)-6-[[10-[[4-methyl-1-oxo-1-[6-[2-(10-oxoundecanoylamino)pentanoyloxy]hexoxy]pentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;zinc;dihydrate?
The canonical SMILES for zinc;bis(6-[2-[[10-[[6,6-dihydroxy-5-(methylamino)hexyl]amino]-10-oxodecanoyl]amino]pentanoyloxy]hexyl 2-(10-oxoundecanoylamino)pentanoate);2-(methylamino)-6-[[10-[[4-methyl-1-oxo-1-[6-[2-(10-oxoundecanoylamino)pentanoyloxy]hexoxy]pentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;zinc;dihydrate is CCCC(NC(=O)CCCCCCCCC(C)=O)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CCCCCCCCC(=O)NCCCCC(NC)C(=O)O.CCCC(NC(=O)CCCCCCCCC(C)=O)C(=O)OCCCCCCOC(=O)C(CCC)NC(=O)CCCCCCCCC(=O)NCCCCC(NC)C(O)O.CCCC(NC(=O)CCCCCCCCC(C)=O)C(=O)OCCCCCCOC(=O)C(CCC)NC(=O)CCCCCCCCC(=O)NCCCCC(NC)C(O)O.O.O.[Zn+2].[Zn].
What is the InChIKey of zinc;bis(6-[2-[[10-[[6,6-dihydroxy-5-(methylamino)hexyl]amino]-10-oxodecanoyl]amino]pentanoyloxy]hexyl 2-(10-oxoundecanoylamino)pentanoate);2-(methylamino)-6-[[10-[[4-methyl-1-oxo-1-[6-[2-(10-oxoundecanoylamino)pentanoyloxy]hexoxy]pentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;zinc;dihydrate?
The InChIKey is CVQLVWZLSUZXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H82N4O10.2C44H82N4O10.2H2O.2Zn/c1-6-25-38(48-41(52)29-19-13-8-7-11-17-26-36(4)50)44(56)58-32-23-15-16-24-33-59-45(57)39(34-35(2)3)49-42(53)30-20-14-10-9-12-18-28-40(51)47-31-22-21-27-37(46-5)43(54)55;2*1-5-25-37(47-40(51)30-19-13-8-7-11-17-27-35(3)49)43(55)57-33-23-15-16-24-34-58-44(56)38(26-6-2)48-41(52)31-20-14-10-9-12-18-29-39(50)46-32-22-21-28-36(45-4)42(53)54;;;;/h35,37-39,46H,6-34H2,1-5H3,(H,47,51)(H,48,52)(H,49,53)(H,54,55);2*36-38,42,45,53-54H,5-34H2,1-4H3,(H,46,50)(H,47,51)(H,48,52);2*1H2;;/q;;;;;;+2.
What are the key properties of zinc;bis(6-[2-[[10-[[6,6-dihydroxy-5-(methylamino)hexyl]amino]-10-oxodecanoyl]amino]pentanoyloxy]hexyl 2-(10-oxoundecanoylamino)pentanoate);2-(methylamino)-6-[[10-[[4-methyl-1-oxo-1-[6-[2-(10-oxoundecanoylamino)pentanoyloxy]hexoxy]pentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;zinc;dihydrate?
zinc;bis(6-[2-[[10-[[6,6-dihydroxy-5-(methylamino)hexyl]amino]-10-oxodecanoyl]amino]pentanoyloxy]hexyl 2-(10-oxoundecanoylamino)pentanoate);2-(methylamino)-6-[[10-[[4-methyl-1-oxo-1-[6-[2-(10-oxoundecanoylamino)pentanoyloxy]hexoxy]pentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;zinc;dihydrate has a molecular weight of 2660.30 g/mol, XLogP of 18.02, 120 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(6-[2-[[10-[[6,6-dihydroxy-5-(methylamino)hexyl]amino]-10-oxodecanoyl]amino]pentanoyloxy]hexyl 2-(10-oxoundecanoylamino)pentanoate);2-(methylamino)-6-[[10-[[4-methyl-1-oxo-1-[6-[2-(10-oxoundecanoylamino)pentanoyloxy]hexoxy]pentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;zinc;dihydrate is sourced from PubChem (CID 159488636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).