2-[[5-[2-[[3-[(1-benzoyloxypropan-2-yloxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl benzoate

C47H68N4O12 — CID 118585490

IUPAC2-[[5-[2-[[3-[(1-benzoyloxypropan-2-yloxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl benzoate
SMILESCC(COC(=O)c1ccccc1)OC(=O)NCC1(C)CC(NC(=O)OCC(C)OC(=O)NC2CC(C)(C)CC(C)(CNC(=O)OC(C)COC(=O)c3ccccc3)C2)CC(C)(C)C1
InChIInChI=1S/C47H68N4O12/c1-31(24-58-38(52)34-16-12-10-13-17-34)61-40(54)48-29-46(8)22-36(20-44(4,5)27-46)50-42(56)60-26-33(3)63-43(57)51-37-21-45(6,7)28-47(9,23-37)30-49-41(55)62-32(2)25-59-39(53)35-18-14-11-15-19-35/h10-19,31-33,36-37H,20-30H2,1-9H3,(H,48,54)(H,49,55)(H,50,56)(H,51,57)
InChIKeyGEBYLEHGSNHQNL-UHFFFAOYSA-N
MW881.08 g/mol
LogP7.94
Rot. Bonds17

About 2-[[5-[2-[[3-[(1-benzoyloxypropan-2-yloxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl benzoate

2-[[5-[2-[[3-[(1-benzoyloxypropan-2-yloxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl benzoate (PubChem CID 118585490) has the molecular formula C47H68N4O12 and a molecular weight of 881.08 g/mol. Its IUPAC name is 2-[[5-[2-[[3-[(1-benzoyloxypropan-2-yloxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl benzoate.

Molecular Properties

Compound Name2-[[5-[2-[[3-[(1-benzoyloxypropan-2-yloxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl benzoate
PubChem CID118585490
Molecular FormulaC47H68N4O12
Molecular Weight881.08 g/mol
Exact Mass880.48
IUPAC Name2-[[5-[2-[[3-[(1-benzoyloxypropan-2-yloxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl benzoate
SMILESCC(COC(=O)c1ccccc1)OC(=O)NCC1(C)CC(NC(=O)OCC(C)OC(=O)NC2CC(C)(C)CC(C)(CNC(=O)OC(C)COC(=O)c3ccccc3)C2)CC(C)(C)C1
InChIInChI=1S/C47H68N4O12/c1-31(24-58-38(52)34-16-12-10-13-17-34)61-40(54)48-29-46(8)22-36(20-44(4,5)27-46)50-42(56)60-26-33(3)63-43(57)51-37-21-45(6,7)28-47(9,23-37)30-49-41(55)62-32(2)25-59-39(53)35-18-14-11-15-19-35/h10-19,31-33,36-37H,20-30H2,1-9H3,(H,48,54)(H,49,55)(H,50,56)(H,51,57)
InChIKeyGEBYLEHGSNHQNL-UHFFFAOYSA-N
XLogP7.94
TPSA205.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.08
LogP ≤ 57.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[5-[2-[[3-[(1-benzoyloxypropan-2-yloxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl benzoate with MolForge

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Related Compounds

2-[[5-[2-[[3-[[[1-benzoyloxypropan-2-yloxy(hydroxy)methyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl cyclohexa-1,3,4-triene-1-carboxylate
CID 145072830
2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 90148329
2-[2-[3,3,5-trimethyl-5-[(2-phenoxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl benzoate
CID 158312663
phenyl N-[(5-benzamido-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 121431628
2-[[1,3,3-trimethyl-5-[2-(2-oxopropoxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate
CID 59089595
2-methoxyethyl N-[[5-(butan-2-yloxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 130346361
2-[[1,3,3-trimethyl-5-(2-phenoxyethoxycarbonylamino)cyclohexyl]methylcarbamoylamino]acetic acid
CID 118911933
2-[[3,3,5-trimethyl-5-[[2-[2-[[3,3,5-trimethyl-5-[1-(2-prop-2-enoyloxyethoxycarbonylamino)ethyl]cyclohexyl]carbamoyloxy]propoxy]propoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 162070938
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
2-phenoxy-N-[[(1R,5R)-1,3,3-trimethyl-5-[(2-phenoxyacetyl)amino]cyclohexyl]methyl]acetamide
CID 42564040
2-[[1,3,3-trimethyl-5-(propan-2-yloxycarbonylamino)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 153361076
naphthalen-2-yl N-[3,3,5-trimethyl-5-[(naphthalene-2-carbonylamino)methyl]cyclohexyl]carbamate
CID 67179801

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[[3-[(1-benzoyloxypropan-2-yloxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl benzoate?
The IUPAC name of 2-[[5-[2-[[3-[(1-benzoyloxypropan-2-yloxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl benzoate (CID 118585490) is 2-[[5-[2-[[3-[(1-benzoyloxypropan-2-yloxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl benzoate.
What is the SMILES notation for 2-[[5-[2-[[3-[(1-benzoyloxypropan-2-yloxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl benzoate?
The canonical SMILES for 2-[[5-[2-[[3-[(1-benzoyloxypropan-2-yloxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl benzoate is CC(COC(=O)c1ccccc1)OC(=O)NCC1(C)CC(NC(=O)OCC(C)OC(=O)NC2CC(C)(C)CC(C)(CNC(=O)OC(C)COC(=O)c3ccccc3)C2)CC(C)(C)C1.
What is the InChIKey of 2-[[5-[2-[[3-[(1-benzoyloxypropan-2-yloxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl benzoate?
The InChIKey is GEBYLEHGSNHQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H68N4O12/c1-31(24-58-38(52)34-16-12-10-13-17-34)61-40(54)48-29-46(8)22-36(20-44(4,5)27-46)50-42(56)60-26-33(3)63-43(57)51-37-21-45(6,7)28-47(9,23-37)30-49-41(55)62-32(2)25-59-39(53)35-18-14-11-15-19-35/h10-19,31-33,36-37H,20-30H2,1-9H3,(H,48,54)(H,49,55)(H,50,56)(H,51,57).
What are the key properties of 2-[[5-[2-[[3-[(1-benzoyloxypropan-2-yloxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl benzoate?
2-[[5-[2-[[3-[(1-benzoyloxypropan-2-yloxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl benzoate has a molecular weight of 881.08 g/mol, XLogP of 7.94, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[[3-[(1-benzoyloxypropan-2-yloxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl benzoate is sourced from PubChem (CID 118585490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).