hexyl 3-[2-[2-[5-[2-[2-[bis(3-hexoxy-3-oxopropyl)amino]ethoxy]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]oxyethyl-(3-hexoxy-3-oxopropyl)amino]propanoate

C48H84N4O14 — CID 167380851

IUPAChexyl 3-[2-[2-[5-[2-[2-[bis(3-hexoxy-3-oxopropyl)amino]ethoxy]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]oxyethyl-(3-hexoxy-3-oxopropyl)amino]propanoate
SMILESCCCCCCOC(=O)CCN(CCOC(=O)CC1NC(=O)C(CC(=O)OCCN(CCC(=O)OCCCCCC)CCC(=O)OCCCCCC)NC1=O)CCC(=O)OCCCCCC
InChIInChI=1S/C48H84N4O14/c1-5-9-13-17-31-61-41(53)21-25-51(26-22-42(54)62-32-18-14-10-6-2)29-35-65-45(57)37-39-47(59)50-40(48(60)49-39)38-46(58)66-36-30-52(27-23-43(55)63-33-19-15-11-7-3)28-24-44(56)64-34-20-16-12-8-4/h39-40H,5-38H2,1-4H3,(H,49,60)(H,50,59)
InChIKeyIDTXDWGPXRHEIQ-UHFFFAOYSA-N
MW941.21 g/mol
LogP5.49
Rot. Bonds42

About hexyl 3-[2-[2-[5-[2-[2-[bis(3-hexoxy-3-oxopropyl)amino]ethoxy]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]oxyethyl-(3-hexoxy-3-oxopropyl)amino]propanoate

hexyl 3-[2-[2-[5-[2-[2-[bis(3-hexoxy-3-oxopropyl)amino]ethoxy]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]oxyethyl-(3-hexoxy-3-oxopropyl)amino]propanoate (PubChem CID 167380851) has the molecular formula C48H84N4O14 and a molecular weight of 941.21 g/mol. Its IUPAC name is hexyl 3-[2-[2-[5-[2-[2-[bis(3-hexoxy-3-oxopropyl)amino]ethoxy]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]oxyethyl-(3-hexoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

Compound Namehexyl 3-[2-[2-[5-[2-[2-[bis(3-hexoxy-3-oxopropyl)amino]ethoxy]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]oxyethyl-(3-hexoxy-3-oxopropyl)amino]propanoate
PubChem CID167380851
Molecular FormulaC48H84N4O14
Molecular Weight941.21 g/mol
Exact Mass940.60
IUPAC Namehexyl 3-[2-[2-[5-[2-[2-[bis(3-hexoxy-3-oxopropyl)amino]ethoxy]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]oxyethyl-(3-hexoxy-3-oxopropyl)amino]propanoate
SMILESCCCCCCOC(=O)CCN(CCOC(=O)CC1NC(=O)C(CC(=O)OCCN(CCC(=O)OCCCCCC)CCC(=O)OCCCCCC)NC1=O)CCC(=O)OCCCCCC
InChIInChI=1S/C48H84N4O14/c1-5-9-13-17-31-61-41(53)21-25-51(26-22-42(54)62-32-18-14-10-6-2)29-35-65-45(57)37-39-47(59)50-40(48(60)49-39)38-46(58)66-36-30-52(27-23-43(55)63-33-19-15-11-7-3)28-24-44(56)64-34-20-16-12-8-4/h39-40H,5-38H2,1-4H3,(H,49,60)(H,50,59)
InChIKeyIDTXDWGPXRHEIQ-UHFFFAOYSA-N
XLogP5.49
TPSA222.48 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds42
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.21
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze hexyl 3-[2-[2-[5-[2-[2-[bis(3-hexoxy-3-oxopropyl)amino]ethoxy]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]oxyethyl-(3-hexoxy-3-oxopropyl)amino]propanoate with MolForge

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Related Compounds

2-[2-[[4-Methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate;trimethyl-[3-[[4-(methylamino)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl]azanium
CID 91542588
(S)-(3-methoxycarbonylmethyl-2-oxopiperazin-1-yl)acetic acid methyl ester
CID 53955043
Methyl 2-[4-(2-methoxy-2-oxoethyl)-3-oxopiperazin-2-yl]acetate
CID 57200312
methyl (3R)-4-[[(2R)-4-methoxy-1-[3-[3-(methylamino)propoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoate
CID 58741543
Methyl 2-(cyclohexylamino)-4-[1-[2-[2-[2-[[2-(cyclohexylamino)-4-methoxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propan-2-ylamino]-4-oxobutanoate
CID 58785292
[2-[(1,4-Dihexoxy-1,4-dioxobutan-2-yl)amino]-2-oxoethyl]-trimethylazanium
CID 60095772
Ethyl 2-acetamido-4-amino-3-morpholin-4-yl-4-oxobutanoate
CID 67536017
Tert-butyl 3-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-[4-[2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazin-1-yl]-4-oxobutanoate
CID 88096607
2-[[2-[2-[Bis[2-(2,5-diaminopentanoylamino)ethyl]amino]ethylamino]acetyl]amino]ethyl 4-[5-[[4-[2-[[2-[2-[bis[2-(2,5-diaminopentanoylamino)ethyl]amino]ethylamino]acetyl]amino]ethoxy]-4-oxobutanoyl]amino]hexylamino]-4-oxobutanoate
CID 88559340
tert-butyl (3R)-4-[[(2R)-1-[3-[3-(methylamino)propoxy]propylamino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoate
CID 140454523
3-Acetamido-4-[[3-carboxy-1-[[1-[3-[methyl-[2-[methyl(3-morpholin-4-ylpropyl)amino]ethyl]carbamoyl]oxypropylamino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 146259433
Hexyl 3-[[3-[2-[5-[2-[3-[bis(3-hexoxy-3-oxopropyl)amino]propanoyloxy]ethyl]-3,6-dioxopiperazin-2-yl]ethoxy]-3-oxopropyl]-(3-hexoxy-3-oxopropyl)amino]propanoate
CID 148483182

Frequently Asked Questions

What is the IUPAC name of hexyl 3-[2-[2-[5-[2-[2-[bis(3-hexoxy-3-oxopropyl)amino]ethoxy]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]oxyethyl-(3-hexoxy-3-oxopropyl)amino]propanoate?
The IUPAC name of hexyl 3-[2-[2-[5-[2-[2-[bis(3-hexoxy-3-oxopropyl)amino]ethoxy]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]oxyethyl-(3-hexoxy-3-oxopropyl)amino]propanoate (CID 167380851) is hexyl 3-[2-[2-[5-[2-[2-[bis(3-hexoxy-3-oxopropyl)amino]ethoxy]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]oxyethyl-(3-hexoxy-3-oxopropyl)amino]propanoate.
What is the SMILES notation for hexyl 3-[2-[2-[5-[2-[2-[bis(3-hexoxy-3-oxopropyl)amino]ethoxy]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]oxyethyl-(3-hexoxy-3-oxopropyl)amino]propanoate?
The canonical SMILES for hexyl 3-[2-[2-[5-[2-[2-[bis(3-hexoxy-3-oxopropyl)amino]ethoxy]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]oxyethyl-(3-hexoxy-3-oxopropyl)amino]propanoate is CCCCCCOC(=O)CCN(CCOC(=O)CC1NC(=O)C(CC(=O)OCCN(CCC(=O)OCCCCCC)CCC(=O)OCCCCCC)NC1=O)CCC(=O)OCCCCCC.
What is the InChIKey of hexyl 3-[2-[2-[5-[2-[2-[bis(3-hexoxy-3-oxopropyl)amino]ethoxy]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]oxyethyl-(3-hexoxy-3-oxopropyl)amino]propanoate?
The InChIKey is IDTXDWGPXRHEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H84N4O14/c1-5-9-13-17-31-61-41(53)21-25-51(26-22-42(54)62-32-18-14-10-6-2)29-35-65-45(57)37-39-47(59)50-40(48(60)49-39)38-46(58)66-36-30-52(27-23-43(55)63-33-19-15-11-7-3)28-24-44(56)64-34-20-16-12-8-4/h39-40H,5-38H2,1-4H3,(H,49,60)(H,50,59).
What are the key properties of hexyl 3-[2-[2-[5-[2-[2-[bis(3-hexoxy-3-oxopropyl)amino]ethoxy]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]oxyethyl-(3-hexoxy-3-oxopropyl)amino]propanoate?
hexyl 3-[2-[2-[5-[2-[2-[bis(3-hexoxy-3-oxopropyl)amino]ethoxy]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]oxyethyl-(3-hexoxy-3-oxopropyl)amino]propanoate has a molecular weight of 941.21 g/mol, XLogP of 5.49, 42 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-[2-[2-[5-[2-[2-[bis(3-hexoxy-3-oxopropyl)amino]ethoxy]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]oxyethyl-(3-hexoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 167380851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).