[2-acetyloxy-3-[2-amino-3-[[1,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] acetate

C63H118N8O27S — CID 88556035

IUPAC[2-acetyloxy-3-[2-amino-3-[[1,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] acetate
SMILESCOCCOCCOCCOCCNC(=O)CCCNC(=O)CN(CCOCCOCCOCCOC)C(=O)CCC(NC(=O)C(N)CSCC(COC(C)=O)OC(C)=O)C(=O)N(CCOCCOCCOCCOC)CC(=O)NCCCC(=O)NCCOCCOCCOCCOC
InChIInChI=1S/C63H118N8O27S/c1-52(72)97-49-54(98-53(2)73)50-99-51-55(64)62(79)69-56(63(80)71(18-22-88-34-38-96-46-42-92-30-26-84-6)48-60(77)66-14-8-10-58(75)68-16-20-86-32-36-94-44-40-90-28-24-82-4)11-12-61(78)70(17-21-87-33-37-95-45-41-91-29-25-83-5)47-59(76)65-13-7-9-57(74)67-15-19-85-31-35-93-43-39-89-27-23-81-3/h54-56H,7-51,64H2,1-6H3,(H,65,76)(H,66,77)(H,67,74)(H,68,75)(H,69,79)
InChIKeyCALATTMVBKUXPK-UHFFFAOYSA-N
MW1451.73 g/mol
LogP-2.73
Rot. Bonds73

About [2-acetyloxy-3-[2-amino-3-[[1,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] acetate

[2-acetyloxy-3-[2-amino-3-[[1,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] acetate (PubChem CID 88556035) has the molecular formula C63H118N8O27S and a molecular weight of 1451.73 g/mol. Its IUPAC name is [2-acetyloxy-3-[2-amino-3-[[1,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[2-amino-3-[[1,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] acetate
PubChem CID88556035
Molecular FormulaC63H118N8O27S
Molecular Weight1451.73 g/mol
Exact Mass1450.78
IUPAC Name[2-acetyloxy-3-[2-amino-3-[[1,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] acetate
SMILESCOCCOCCOCCOCCNC(=O)CCCNC(=O)CN(CCOCCOCCOCCOC)C(=O)CCC(NC(=O)C(N)CSCC(COC(C)=O)OC(C)=O)C(=O)N(CCOCCOCCOCCOC)CC(=O)NCCCC(=O)NCCOCCOCCOCCOC
InChIInChI=1S/C63H118N8O27S/c1-52(72)97-49-54(98-53(2)73)50-99-51-55(64)62(79)69-56(63(80)71(18-22-88-34-38-96-46-42-92-30-26-84-6)48-60(77)66-14-8-10-58(75)68-16-20-86-32-36-94-44-40-90-28-24-82-4)11-12-61(78)70(17-21-87-33-37-95-45-41-91-29-25-83-5)47-59(76)65-13-7-9-57(74)67-15-19-85-31-35-93-43-39-89-27-23-81-3/h54-56H,7-51,64H2,1-6H3,(H,65,76)(H,66,77)(H,67,74)(H,68,75)(H,69,79)
InChIKeyCALATTMVBKUXPK-UHFFFAOYSA-N
XLogP-2.73
TPSA412.42 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds73
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001451.73
LogP ≤ 5-2.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze [2-acetyloxy-3-[2-amino-3-[[1,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[2-amino-3-[[1,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] acetate?
The IUPAC name of [2-acetyloxy-3-[2-amino-3-[[1,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] acetate (CID 88556035) is [2-acetyloxy-3-[2-amino-3-[[1,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[2-amino-3-[[1,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[2-amino-3-[[1,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] acetate is COCCOCCOCCOCCNC(=O)CCCNC(=O)CN(CCOCCOCCOCCOC)C(=O)CCC(NC(=O)C(N)CSCC(COC(C)=O)OC(C)=O)C(=O)N(CCOCCOCCOCCOC)CC(=O)NCCCC(=O)NCCOCCOCCOCCOC.
What is the InChIKey of [2-acetyloxy-3-[2-amino-3-[[1,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] acetate?
The InChIKey is CALATTMVBKUXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H118N8O27S/c1-52(72)97-49-54(98-53(2)73)50-99-51-55(64)62(79)69-56(63(80)71(18-22-88-34-38-96-46-42-92-30-26-84-6)48-60(77)66-14-8-10-58(75)68-16-20-86-32-36-94-44-40-90-28-24-82-4)11-12-61(78)70(17-21-87-33-37-95-45-41-91-29-25-83-5)47-59(76)65-13-7-9-57(74)67-15-19-85-31-35-93-43-39-89-27-23-81-3/h54-56H,7-51,64H2,1-6H3,(H,65,76)(H,66,77)(H,67,74)(H,68,75)(H,69,79).
What are the key properties of [2-acetyloxy-3-[2-amino-3-[[1,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] acetate?
[2-acetyloxy-3-[2-amino-3-[[1,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] acetate has a molecular weight of 1451.73 g/mol, XLogP of -2.73, 73 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[2-amino-3-[[1,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] acetate is sourced from PubChem (CID 88556035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).