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

C46H68N4O12 — CID 145072830

IUPAC2-[[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
SMILESCC(COC(=O)C1=CC=C=CC1)OC(=O)NCC1(C)CC(NC(=O)OCCOC(=O)NC2CC(C)(C)CC(C)(CNC(O)OC(C)COC(=O)c3ccccc3)C2)CC(C)(C)C1
InChIInChI=1S/C46H68N4O12/c1-31(25-59-37(51)33-15-11-9-12-16-33)61-39(53)47-29-45(7)23-35(21-43(3,4)27-45)49-41(55)57-19-20-58-42(56)50-36-22-44(5,6)28-46(8,24-36)30-48-40(54)62-32(2)26-60-38(52)34-17-13-10-14-18-34/h9,11-17,31-32,35-36,39,47,53H,18-30H2,1-8H3,(H,48,54)(H,49,55)(H,50,56)
InChIKeyIFENAHNAMUNZHM-UHFFFAOYSA-N
MW869.07 g/mol
LogP6.44
Rot. Bonds19

About 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

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 (PubChem CID 145072830) has the molecular formula C46H68N4O12 and a molecular weight of 869.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID145072830
Molecular FormulaC46H68N4O12
Molecular Weight869.07 g/mol
Exact Mass868.48
IUPAC Name2-[[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
SMILESCC(COC(=O)C1=CC=C=CC1)OC(=O)NCC1(C)CC(NC(=O)OCCOC(=O)NC2CC(C)(C)CC(C)(CNC(O)OC(C)COC(=O)c3ccccc3)C2)CC(C)(C)C1
InChIInChI=1S/C46H68N4O12/c1-31(25-59-37(51)33-15-11-9-12-16-33)61-39(53)47-29-45(7)23-35(21-43(3,4)27-45)49-41(55)57-19-20-58-42(56)50-36-22-44(5,6)28-46(8,24-36)30-48-40(54)62-32(2)26-60-38(52)34-17-13-10-14-18-34/h9,11-17,31-32,35-36,39,47,53H,18-30H2,1-8H3,(H,48,54)(H,49,55)(H,50,56)
InChIKeyIFENAHNAMUNZHM-UHFFFAOYSA-N
XLogP6.44
TPSA209.08 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.07
LogP ≤ 56.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[[5-[2-[[3-[(1-benzoyloxypropan-2-yloxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl benzoate
CID 118585490
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
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
2-methoxyethyl N-[[5-(butan-2-yloxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 130346361
phenyl N-[(5-benzamido-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 121431628
2-[[1,3,3-trimethyl-5-(2-phenoxyethoxycarbonylamino)cyclohexyl]methylcarbamoylamino]acetic acid
CID 118911933
2-[[1,3,3-trimethyl-5-(1-prop-2-enoyloxypropan-2-yloxyamino)cyclohexyl]methylcarbamoyloxy]propyl prop-2-enoate
CID 122597542
methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 118911971
2-[[1,3,3-trimethyl-5-(propan-2-yloxycarbonylamino)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 153361076
2-phenoxy-N-[[(1R,5R)-1,3,3-trimethyl-5-[(2-phenoxyacetyl)amino]cyclohexyl]methyl]acetamide
CID 42564040
propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate
CID 59172081

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(COC(=O)C1=CC=C=CC1)OC(=O)NCC1(C)CC(NC(=O)OCCOC(=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-yloxy(hydroxy)methyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl cyclohexa-1,3,4-triene-1-carboxylate?
The InChIKey is IFENAHNAMUNZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68N4O12/c1-31(25-59-37(51)33-15-11-9-12-16-33)61-39(53)47-29-45(7)23-35(21-43(3,4)27-45)49-41(55)57-19-20-58-42(56)50-36-22-44(5,6)28-46(8,24-36)30-48-40(54)62-32(2)26-60-38(52)34-17-13-10-14-18-34/h9,11-17,31-32,35-36,39,47,53H,18-30H2,1-8H3,(H,48,54)(H,49,55)(H,50,56).
What are the key properties of 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?
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 has a molecular weight of 869.07 g/mol, XLogP of 6.44, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145072830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).