[3-(3-cyclohexyl-2-methylpropanoyl)oxy-2-[4-[[4-[1-[(2S)-3-cyclohexyl-2-methylpropanoyl]oxy-3-(3-cyclohexyl-2-methylpropanoyl)oxypropan-2-yl]oxy-4-oxobutyl]-(imidazole-1-carbonyl)amino]butanoyloxy]propyl] 3-cyclohexyl-2-methylpropanoate

C58H93N3O13 — CID 168884685

IUPAC[3-(3-cyclohexyl-2-methylpropanoyl)oxy-2-[4-[[4-[1-[(2S)-3-cyclohexyl-2-methylpropanoyl]oxy-3-(3-cyclohexyl-2-methylpropanoyl)oxypropan-2-yl]oxy-4-oxobutyl]-(imidazole-1-carbonyl)amino]butanoyloxy]propyl] 3-cyclohexyl-2-methylpropanoate
SMILESCC(CC1CCCCC1)C(=O)OCC(COC(=O)C(C)CC1CCCCC1)OC(=O)CCCN(CCCC(=O)OC(COC(=O)C(C)CC1CCCCC1)COC(=O)[C@@H](C)CC1CCCCC1)C(=O)n1ccnc1
InChIInChI=1S/C58H93N3O13/c1-42(33-46-19-9-5-10-20-46)54(64)69-37-50(38-70-55(65)43(2)34-47-21-11-6-12-22-47)73-52(62)27-17-30-60(58(68)61-32-29-59-41-61)31-18-28-53(63)74-51(39-71-56(66)44(3)35-48-23-13-7-14-24-48)40-72-57(67)45(4)36-49-25-15-8-16-26-49/h29,32,41-51H,5-28,30-31,33-40H2,1-4H3/t42-,43?,44?,45?,50?,51?/m0/s1
InChIKeyWUGODDBBSPUWIC-RCTZQVBDSA-N
MW1040.39 g/mol
LogP11.14
Rot. Bonds30

About [3-(3-cyclohexyl-2-methylpropanoyl)oxy-2-[4-[[4-[1-[(2S)-3-cyclohexyl-2-methylpropanoyl]oxy-3-(3-cyclohexyl-2-methylpropanoyl)oxypropan-2-yl]oxy-4-oxobutyl]-(imidazole-1-carbonyl)amino]butanoyloxy]propyl] 3-cyclohexyl-2-methylpropanoate

[3-(3-cyclohexyl-2-methylpropanoyl)oxy-2-[4-[[4-[1-[(2S)-3-cyclohexyl-2-methylpropanoyl]oxy-3-(3-cyclohexyl-2-methylpropanoyl)oxypropan-2-yl]oxy-4-oxobutyl]-(imidazole-1-carbonyl)amino]butanoyloxy]propyl] 3-cyclohexyl-2-methylpropanoate (PubChem CID 168884685) has the molecular formula C58H93N3O13 and a molecular weight of 1040.39 g/mol. Its IUPAC name is [3-(3-cyclohexyl-2-methylpropanoyl)oxy-2-[4-[[4-[1-[(2S)-3-cyclohexyl-2-methylpropanoyl]oxy-3-(3-cyclohexyl-2-methylpropanoyl)oxypropan-2-yl]oxy-4-oxobutyl]-(imidazole-1-carbonyl)amino]butanoyloxy]propyl] 3-cyclohexyl-2-methylpropanoate.

Molecular Properties

Compound Name[3-(3-cyclohexyl-2-methylpropanoyl)oxy-2-[4-[[4-[1-[(2S)-3-cyclohexyl-2-methylpropanoyl]oxy-3-(3-cyclohexyl-2-methylpropanoyl)oxypropan-2-yl]oxy-4-oxobutyl]-(imidazole-1-carbonyl)amino]butanoyloxy]propyl] 3-cyclohexyl-2-methylpropanoate
PubChem CID168884685
Molecular FormulaC58H93N3O13
Molecular Weight1040.39 g/mol
Exact Mass1039.67
IUPAC Name[3-(3-cyclohexyl-2-methylpropanoyl)oxy-2-[4-[[4-[1-[(2S)-3-cyclohexyl-2-methylpropanoyl]oxy-3-(3-cyclohexyl-2-methylpropanoyl)oxypropan-2-yl]oxy-4-oxobutyl]-(imidazole-1-carbonyl)amino]butanoyloxy]propyl] 3-cyclohexyl-2-methylpropanoate
SMILESCC(CC1CCCCC1)C(=O)OCC(COC(=O)C(C)CC1CCCCC1)OC(=O)CCCN(CCCC(=O)OC(COC(=O)C(C)CC1CCCCC1)COC(=O)[C@@H](C)CC1CCCCC1)C(=O)n1ccnc1
InChIInChI=1S/C58H93N3O13/c1-42(33-46-19-9-5-10-20-46)54(64)69-37-50(38-70-55(65)43(2)34-47-21-11-6-12-22-47)73-52(62)27-17-30-60(58(68)61-32-29-59-41-61)31-18-28-53(63)74-51(39-71-56(66)44(3)35-48-23-13-7-14-24-48)40-72-57(67)45(4)36-49-25-15-8-16-26-49/h29,32,41-51H,5-28,30-31,33-40H2,1-4H3/t42-,43?,44?,45?,50?,51?/m0/s1
InChIKeyWUGODDBBSPUWIC-RCTZQVBDSA-N
XLogP11.14
TPSA195.93 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.39
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [3-(3-cyclohexyl-2-methylpropanoyl)oxy-2-[4-[[4-[1-[(2S)-3-cyclohexyl-2-methylpropanoyl]oxy-3-(3-cyclohexyl-2-methylpropanoyl)oxypropan-2-yl]oxy-4-oxobutyl]-(imidazole-1-carbonyl)amino]butanoyloxy]propyl] 3-cyclohexyl-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(3-cyclohexyl-2-methylpropanoyl)oxy-2-[4-[[4-[1-[(2S)-3-cyclohexyl-2-methylpropanoyl]oxy-3-(3-cyclohexyl-2-methylpropanoyl)oxypropan-2-yl]oxy-4-oxobutyl]-(imidazole-1-carbonyl)amino]butanoyloxy]propyl] 3-cyclohexyl-2-methylpropanoate?
The IUPAC name of [3-(3-cyclohexyl-2-methylpropanoyl)oxy-2-[4-[[4-[1-[(2S)-3-cyclohexyl-2-methylpropanoyl]oxy-3-(3-cyclohexyl-2-methylpropanoyl)oxypropan-2-yl]oxy-4-oxobutyl]-(imidazole-1-carbonyl)amino]butanoyloxy]propyl] 3-cyclohexyl-2-methylpropanoate (CID 168884685) is [3-(3-cyclohexyl-2-methylpropanoyl)oxy-2-[4-[[4-[1-[(2S)-3-cyclohexyl-2-methylpropanoyl]oxy-3-(3-cyclohexyl-2-methylpropanoyl)oxypropan-2-yl]oxy-4-oxobutyl]-(imidazole-1-carbonyl)amino]butanoyloxy]propyl] 3-cyclohexyl-2-methylpropanoate.
What is the SMILES notation for [3-(3-cyclohexyl-2-methylpropanoyl)oxy-2-[4-[[4-[1-[(2S)-3-cyclohexyl-2-methylpropanoyl]oxy-3-(3-cyclohexyl-2-methylpropanoyl)oxypropan-2-yl]oxy-4-oxobutyl]-(imidazole-1-carbonyl)amino]butanoyloxy]propyl] 3-cyclohexyl-2-methylpropanoate?
The canonical SMILES for [3-(3-cyclohexyl-2-methylpropanoyl)oxy-2-[4-[[4-[1-[(2S)-3-cyclohexyl-2-methylpropanoyl]oxy-3-(3-cyclohexyl-2-methylpropanoyl)oxypropan-2-yl]oxy-4-oxobutyl]-(imidazole-1-carbonyl)amino]butanoyloxy]propyl] 3-cyclohexyl-2-methylpropanoate is CC(CC1CCCCC1)C(=O)OCC(COC(=O)C(C)CC1CCCCC1)OC(=O)CCCN(CCCC(=O)OC(COC(=O)C(C)CC1CCCCC1)COC(=O)[C@@H](C)CC1CCCCC1)C(=O)n1ccnc1.
What is the InChIKey of [3-(3-cyclohexyl-2-methylpropanoyl)oxy-2-[4-[[4-[1-[(2S)-3-cyclohexyl-2-methylpropanoyl]oxy-3-(3-cyclohexyl-2-methylpropanoyl)oxypropan-2-yl]oxy-4-oxobutyl]-(imidazole-1-carbonyl)amino]butanoyloxy]propyl] 3-cyclohexyl-2-methylpropanoate?
The InChIKey is WUGODDBBSPUWIC-RCTZQVBDSA-N. The full InChI is InChI=1S/C58H93N3O13/c1-42(33-46-19-9-5-10-20-46)54(64)69-37-50(38-70-55(65)43(2)34-47-21-11-6-12-22-47)73-52(62)27-17-30-60(58(68)61-32-29-59-41-61)31-18-28-53(63)74-51(39-71-56(66)44(3)35-48-23-13-7-14-24-48)40-72-57(67)45(4)36-49-25-15-8-16-26-49/h29,32,41-51H,5-28,30-31,33-40H2,1-4H3/t42-,43?,44?,45?,50?,51?/m0/s1.
What are the key properties of [3-(3-cyclohexyl-2-methylpropanoyl)oxy-2-[4-[[4-[1-[(2S)-3-cyclohexyl-2-methylpropanoyl]oxy-3-(3-cyclohexyl-2-methylpropanoyl)oxypropan-2-yl]oxy-4-oxobutyl]-(imidazole-1-carbonyl)amino]butanoyloxy]propyl] 3-cyclohexyl-2-methylpropanoate?
[3-(3-cyclohexyl-2-methylpropanoyl)oxy-2-[4-[[4-[1-[(2S)-3-cyclohexyl-2-methylpropanoyl]oxy-3-(3-cyclohexyl-2-methylpropanoyl)oxypropan-2-yl]oxy-4-oxobutyl]-(imidazole-1-carbonyl)amino]butanoyloxy]propyl] 3-cyclohexyl-2-methylpropanoate has a molecular weight of 1040.39 g/mol, XLogP of 11.14, 30 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-cyclohexyl-2-methylpropanoyl)oxy-2-[4-[[4-[1-[(2S)-3-cyclohexyl-2-methylpropanoyl]oxy-3-(3-cyclohexyl-2-methylpropanoyl)oxypropan-2-yl]oxy-4-oxobutyl]-(imidazole-1-carbonyl)amino]butanoyloxy]propyl] 3-cyclohexyl-2-methylpropanoate is sourced from PubChem (CID 168884685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).