[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate

C68H109N5O19 — CID 157298891

IUPAC[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate
SMILESCC(=O)NC1C(OCCCC(=O)CCOCC(COCCC(=O)CCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)(COCCC(=O)NCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)NCC(=O)c2ccccc2)CC(COC(C)=O)C(C)C1C
InChIInChI=1S/C68H109N5O19/c1-42-45(4)65(71-48(7)74)61(32-55(42)36-90-51(10)77)87-26-16-20-58(80)22-28-84-39-68(70-35-60(82)54-18-14-13-15-19-54,40-85-29-23-59(81)21-17-27-88-62-33-56(37-91-52(11)78)43(2)46(5)66(62)72-49(8)75)41-86-30-24-64(83)69-25-31-89-63-34-57(38-92-53(12)79)44(3)47(6)67(63)73-50(9)76/h13-15,18-19,42-47,55-57,61-63,65-67,70H,16-17,20-41H2,1-12H3,(H,69,83)(H,71,74)(H,72,75)(H,73,76)
InChIKeyJRPUGFLGCFBOME-UHFFFAOYSA-N
MW1300.64 g/mol
LogP5.47
Rot. Bonds42

About [4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate

[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate (PubChem CID 157298891) has the molecular formula C68H109N5O19 and a molecular weight of 1300.64 g/mol. Its IUPAC name is [4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate.

Molecular Properties

Compound Name[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate
PubChem CID157298891
Molecular FormulaC68H109N5O19
Molecular Weight1300.64 g/mol
Exact Mass1299.77
IUPAC Name[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate
SMILESCC(=O)NC1C(OCCCC(=O)CCOCC(COCCC(=O)CCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)(COCCC(=O)NCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)NCC(=O)c2ccccc2)CC(COC(C)=O)C(C)C1C
InChIInChI=1S/C68H109N5O19/c1-42-45(4)65(71-48(7)74)61(32-55(42)36-90-51(10)77)87-26-16-20-58(80)22-28-84-39-68(70-35-60(82)54-18-14-13-15-19-54,40-85-29-23-59(81)21-17-27-88-62-33-56(37-91-52(11)78)43(2)46(5)66(62)72-49(8)75)41-86-30-24-64(83)69-25-31-89-63-34-57(38-92-53(12)79)44(3)47(6)67(63)73-50(9)76/h13-15,18-19,42-47,55-57,61-63,65-67,70H,16-17,20-41H2,1-12H3,(H,69,83)(H,71,74)(H,72,75)(H,73,76)
InChIKeyJRPUGFLGCFBOME-UHFFFAOYSA-N
XLogP5.47
TPSA313.92 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds42
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001300.64
LogP ≤ 55.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate?
The IUPAC name of [4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate (CID 157298891) is [4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate.
What is the SMILES notation for [4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate?
The canonical SMILES for [4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate is CC(=O)NC1C(OCCCC(=O)CCOCC(COCCC(=O)CCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)(COCCC(=O)NCCOC2CC(COC(C)=O)C(C)C(C)C2NC(C)=O)NCC(=O)c2ccccc2)CC(COC(C)=O)C(C)C1C.
What is the InChIKey of [4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate?
The InChIKey is JRPUGFLGCFBOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H109N5O19/c1-42-45(4)65(71-48(7)74)61(32-55(42)36-90-51(10)77)87-26-16-20-58(80)22-28-84-39-68(70-35-60(82)54-18-14-13-15-19-54,40-85-29-23-59(81)21-17-27-88-62-33-56(37-91-52(11)78)43(2)46(5)66(62)72-49(8)75)41-86-30-24-64(83)69-25-31-89-63-34-57(38-92-53(12)79)44(3)47(6)67(63)73-50(9)76/h13-15,18-19,42-47,55-57,61-63,65-67,70H,16-17,20-41H2,1-12H3,(H,69,83)(H,71,74)(H,72,75)(H,73,76).
What are the key properties of [4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate?
[4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate has a molecular weight of 1300.64 g/mol, XLogP of 5.47, 42 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetamido-5-[6-[2-[[3-[2-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxyethylamino]-3-oxopropoxy]methyl]-3-[6-[2-acetamido-5-(acetyloxymethyl)-3,4-dimethylcyclohexyl]oxy-3-oxohexoxy]-2-(phenacylamino)propoxy]-4-oxohexoxy]-2,3-dimethylcyclohexyl]methyl acetate is sourced from PubChem (CID 157298891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).