[3-[2,4-diamino-4-[1-[3-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

C62H115N5O15S2 — CID 159210524

IUPAC[3-[2,4-diamino-4-[1-[3-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CSCC(N)C(=O)C(N)SC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)CN)C1=O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C62H115N5O15S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-58(71)81-49-53(82-59(72)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)50-83-51-54(64)60(73)61(65)84-55-47-57(70)67(62(55)74)34-31-56(69)66-33-36-76-38-40-78-42-44-80-46-45-79-43-41-77-39-37-75-35-32-52(68)48-63/h53-55,61H,3-51,63-65H2,1-2H3,(H,66,69)
InChIKeyKQKYBWMGOYKVQD-UHFFFAOYSA-N
MW1234.76 g/mol
LogP8.70
Rot. Bonds64

About [3-[2,4-diamino-4-[1-[3-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate

[3-[2,4-diamino-4-[1-[3-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 159210524) has the molecular formula C62H115N5O15S2 and a molecular weight of 1234.76 g/mol. Its IUPAC name is [3-[2,4-diamino-4-[1-[3-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[3-[2,4-diamino-4-[1-[3-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID159210524
Molecular FormulaC62H115N5O15S2
Molecular Weight1234.76 g/mol
Exact Mass1233.78
IUPAC Name[3-[2,4-diamino-4-[1-[3-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CSCC(N)C(=O)C(N)SC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)CN)C1=O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C62H115N5O15S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-58(71)81-49-53(82-59(72)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)50-83-51-54(64)60(73)61(65)84-55-47-57(70)67(62(55)74)34-31-56(69)66-33-36-76-38-40-78-42-44-80-46-45-79-43-41-77-39-37-75-35-32-52(68)48-63/h53-55,61H,3-51,63-65H2,1-2H3,(H,66,69)
InChIKeyKQKYBWMGOYKVQD-UHFFFAOYSA-N
XLogP8.70
TPSA286.66 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds64
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.76
LogP ≤ 58.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [3-[2,4-diamino-4-[1-[3-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2,4-diamino-4-[1-[3-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [3-[2,4-diamino-4-[1-[3-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate (CID 159210524) is [3-[2,4-diamino-4-[1-[3-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [3-[2,4-diamino-4-[1-[3-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [3-[2,4-diamino-4-[1-[3-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(CSCC(N)C(=O)C(N)SC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)CN)C1=O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [3-[2,4-diamino-4-[1-[3-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is KQKYBWMGOYKVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H115N5O15S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-58(71)81-49-53(82-59(72)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)50-83-51-54(64)60(73)61(65)84-55-47-57(70)67(62(55)74)34-31-56(69)66-33-36-76-38-40-78-42-44-80-46-45-79-43-41-77-39-37-75-35-32-52(68)48-63/h53-55,61H,3-51,63-65H2,1-2H3,(H,66,69).
What are the key properties of [3-[2,4-diamino-4-[1-[3-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate?
[3-[2,4-diamino-4-[1-[3-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 1234.76 g/mol, XLogP of 8.70, 64 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,4-diamino-4-[1-[3-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 159210524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).