decyl 3-[2-[2-[5-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethylsulfanyl]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]sulfanylethyl-(3-decoxy-3-oxopropyl)amino]propanoate

C64H116N4O12S2 — CID 167380936

IUPACdecyl 3-[2-[2-[5-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethylsulfanyl]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]sulfanylethyl-(3-decoxy-3-oxopropyl)amino]propanoate
SMILESCCCCCCCCCCOC(=O)CCN(CCSC(=O)CC1NC(=O)C(CC(=O)SCCN(CCC(=O)OCCCCCCCCCC)CCC(=O)OCCCCCCCCCC)NC1=O)CCC(=O)OCCCCCCCCCC
InChIInChI=1S/C64H116N4O12S2/c1-5-9-13-17-21-25-29-33-47-77-57(69)37-41-67(42-38-58(70)78-48-34-30-26-22-18-14-10-6-2)45-51-81-61(73)53-55-63(75)66-56(64(76)65-55)54-62(74)82-52-46-68(43-39-59(71)79-49-35-31-27-23-19-15-11-7-3)44-40-60(72)80-50-36-32-28-24-20-16-12-8-4/h55-56H,5-54H2,1-4H3,(H,65,76)(H,66,75)
InChIKeyLDHZRGKMOHGBSF-UHFFFAOYSA-N
MW1197.78 g/mol
LogP13.17
Rot. Bonds58

About decyl 3-[2-[2-[5-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethylsulfanyl]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]sulfanylethyl-(3-decoxy-3-oxopropyl)amino]propanoate

decyl 3-[2-[2-[5-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethylsulfanyl]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]sulfanylethyl-(3-decoxy-3-oxopropyl)amino]propanoate (PubChem CID 167380936) has the molecular formula C64H116N4O12S2 and a molecular weight of 1197.78 g/mol. Its IUPAC name is decyl 3-[2-[2-[5-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethylsulfanyl]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]sulfanylethyl-(3-decoxy-3-oxopropyl)amino]propanoate.

Molecular Properties

Compound Namedecyl 3-[2-[2-[5-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethylsulfanyl]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]sulfanylethyl-(3-decoxy-3-oxopropyl)amino]propanoate
PubChem CID167380936
Molecular FormulaC64H116N4O12S2
Molecular Weight1197.78 g/mol
Exact Mass1196.80
IUPAC Namedecyl 3-[2-[2-[5-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethylsulfanyl]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]sulfanylethyl-(3-decoxy-3-oxopropyl)amino]propanoate
SMILESCCCCCCCCCCOC(=O)CCN(CCSC(=O)CC1NC(=O)C(CC(=O)SCCN(CCC(=O)OCCCCCCCCCC)CCC(=O)OCCCCCCCCCC)NC1=O)CCC(=O)OCCCCCCCCCC
InChIInChI=1S/C64H116N4O12S2/c1-5-9-13-17-21-25-29-33-47-77-57(69)37-41-67(42-38-58(70)78-48-34-30-26-22-18-14-10-6-2)45-51-81-61(73)53-55-63(75)66-56(64(76)65-55)54-62(74)82-52-46-68(43-39-59(71)79-49-35-31-27-23-19-15-11-7-3)44-40-60(72)80-50-36-32-28-24-20-16-12-8-4/h55-56H,5-54H2,1-4H3,(H,65,76)(H,66,75)
InChIKeyLDHZRGKMOHGBSF-UHFFFAOYSA-N
XLogP13.17
TPSA204.02 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds58
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.78
LogP ≤ 513.17
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze decyl 3-[2-[2-[5-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethylsulfanyl]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]sulfanylethyl-(3-decoxy-3-oxopropyl)amino]propanoate with MolForge

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Related Compounds

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
2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[5-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanoate
CID 167380777
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[2-[[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoate
CID 168851307
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate
CID 168851388
tetradecyl 3-[2-[2-(methylamino)ethyldisulfanyl]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 171492329
tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate
CID 73389311
tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 58566875
pentadecyl 3-[bis(2-acetyloxyethyl)amino]propanoate
CID 13007527
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526

Frequently Asked Questions

What is the IUPAC name of decyl 3-[2-[2-[5-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethylsulfanyl]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]sulfanylethyl-(3-decoxy-3-oxopropyl)amino]propanoate?
The IUPAC name of decyl 3-[2-[2-[5-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethylsulfanyl]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]sulfanylethyl-(3-decoxy-3-oxopropyl)amino]propanoate (CID 167380936) is decyl 3-[2-[2-[5-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethylsulfanyl]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]sulfanylethyl-(3-decoxy-3-oxopropyl)amino]propanoate.
What is the SMILES notation for decyl 3-[2-[2-[5-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethylsulfanyl]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]sulfanylethyl-(3-decoxy-3-oxopropyl)amino]propanoate?
The canonical SMILES for decyl 3-[2-[2-[5-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethylsulfanyl]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]sulfanylethyl-(3-decoxy-3-oxopropyl)amino]propanoate is CCCCCCCCCCOC(=O)CCN(CCSC(=O)CC1NC(=O)C(CC(=O)SCCN(CCC(=O)OCCCCCCCCCC)CCC(=O)OCCCCCCCCCC)NC1=O)CCC(=O)OCCCCCCCCCC.
What is the InChIKey of decyl 3-[2-[2-[5-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethylsulfanyl]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]sulfanylethyl-(3-decoxy-3-oxopropyl)amino]propanoate?
The InChIKey is LDHZRGKMOHGBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H116N4O12S2/c1-5-9-13-17-21-25-29-33-47-77-57(69)37-41-67(42-38-58(70)78-48-34-30-26-22-18-14-10-6-2)45-51-81-61(73)53-55-63(75)66-56(64(76)65-55)54-62(74)82-52-46-68(43-39-59(71)79-49-35-31-27-23-19-15-11-7-3)44-40-60(72)80-50-36-32-28-24-20-16-12-8-4/h55-56H,5-54H2,1-4H3,(H,65,76)(H,66,75).
What are the key properties of decyl 3-[2-[2-[5-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethylsulfanyl]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]sulfanylethyl-(3-decoxy-3-oxopropyl)amino]propanoate?
decyl 3-[2-[2-[5-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethylsulfanyl]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]sulfanylethyl-(3-decoxy-3-oxopropyl)amino]propanoate has a molecular weight of 1197.78 g/mol, XLogP of 13.17, 58 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3-[2-[2-[5-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethylsulfanyl]-2-oxoethyl]-3,6-dioxopiperazin-2-yl]acetyl]sulfanylethyl-(3-decoxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 167380936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).