[(2R)-2-octyldodecyl] N-[3,3,5-trimethyl-5-[[2-[4-methyl-6-oxo-2-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methylcarbamoylamino]-1H-pyrimidin-5-yl]ethoxycarbonylamino]methyl]cyclohexyl]carbamate

C71H131N7O8 — CID 137048957

IUPAC[(2R)-2-octyldodecyl] N-[3,3,5-trimethyl-5-[[2-[4-methyl-6-oxo-2-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methylcarbamoylamino]-1H-pyrimidin-5-yl]ethoxycarbonylamino]methyl]cyclohexyl]carbamate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)NC1CC(C)(C)CC(C)(CNC(=O)Nc2nc(C)c(CCOC(=O)NCC3(C)CC(NC(=O)OC[C@H](CCCCCCCC)CCCCCCCCCC)CC(C)(C)C3)c(=O)[nH]2)C1
InChIInChI=1S/C71H131N7O8/c1-12-16-20-24-28-30-34-38-42-57(40-36-32-26-22-18-14-3)50-85-66(82)75-59-46-68(6,7)52-70(10,48-59)54-72-64(80)78-63-74-56(5)61(62(79)77-63)44-45-84-65(81)73-55-71(11)49-60(47-69(8,9)53-71)76-67(83)86-51-58(41-37-33-27-23-19-15-4)43-39-35-31-29-25-21-17-13-2/h57-60H,12-55H2,1-11H3,(H,73,81)(H,75,82)(H,76,83)(H3,72,74,77,78,79,80)/t57?,58-,59?,60?,70?,71?/m1/s1
InChIKeyQMOUQRVVMHWKKP-HMQIYCHZSA-N
MW1210.87 g/mol
LogP18.89
Rot. Bonds46

About [(2R)-2-octyldodecyl] N-[3,3,5-trimethyl-5-[[2-[4-methyl-6-oxo-2-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methylcarbamoylamino]-1H-pyrimidin-5-yl]ethoxycarbonylamino]methyl]cyclohexyl]carbamate

[(2R)-2-octyldodecyl] N-[3,3,5-trimethyl-5-[[2-[4-methyl-6-oxo-2-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methylcarbamoylamino]-1H-pyrimidin-5-yl]ethoxycarbonylamino]methyl]cyclohexyl]carbamate (PubChem CID 137048957) has the molecular formula C71H131N7O8 and a molecular weight of 1210.87 g/mol. Its IUPAC name is [(2R)-2-octyldodecyl] N-[3,3,5-trimethyl-5-[[2-[4-methyl-6-oxo-2-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methylcarbamoylamino]-1H-pyrimidin-5-yl]ethoxycarbonylamino]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name[(2R)-2-octyldodecyl] N-[3,3,5-trimethyl-5-[[2-[4-methyl-6-oxo-2-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methylcarbamoylamino]-1H-pyrimidin-5-yl]ethoxycarbonylamino]methyl]cyclohexyl]carbamate
PubChem CID137048957
Molecular FormulaC71H131N7O8
Molecular Weight1210.87 g/mol
Exact Mass1210.01
IUPAC Name[(2R)-2-octyldodecyl] N-[3,3,5-trimethyl-5-[[2-[4-methyl-6-oxo-2-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methylcarbamoylamino]-1H-pyrimidin-5-yl]ethoxycarbonylamino]methyl]cyclohexyl]carbamate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)NC1CC(C)(C)CC(C)(CNC(=O)Nc2nc(C)c(CCOC(=O)NCC3(C)CC(NC(=O)OC[C@H](CCCCCCCC)CCCCCCCCCC)CC(C)(C)C3)c(=O)[nH]2)C1
InChIInChI=1S/C71H131N7O8/c1-12-16-20-24-28-30-34-38-42-57(40-36-32-26-22-18-14-3)50-85-66(82)75-59-46-68(6,7)52-70(10,48-59)54-72-64(80)78-63-74-56(5)61(62(79)77-63)44-45-84-65(81)73-55-71(11)49-60(47-69(8,9)53-71)76-67(83)86-51-58(41-37-33-27-23-19-15-4)43-39-35-31-29-25-21-17-13-2/h57-60H,12-55H2,1-11H3,(H,73,81)(H,75,82)(H,76,83)(H3,72,74,77,78,79,80)/t57?,58-,59?,60?,70?,71?/m1/s1
InChIKeyQMOUQRVVMHWKKP-HMQIYCHZSA-N
XLogP18.89
TPSA201.87 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.87
LogP ≤ 518.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R)-2-octyldodecyl] N-[3,3,5-trimethyl-5-[[2-[4-methyl-6-oxo-2-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methylcarbamoylamino]-1H-pyrimidin-5-yl]ethoxycarbonylamino]methyl]cyclohexyl]carbamate with MolForge

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Related Compounds

2-[2-[[5-(2-hexyldecoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]ethyl N-[[5-(2-hexyldecoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 135911737
2-[4-methyl-6-oxo-2-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methylcarbamoylamino]-1H-pyrimidin-5-yl]ethyl N-methylcarbamate;2-octyldodecyl N-(3-ethyl-3,5,5-trimethylcyclohexyl)carbamate
CID 157306186
propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate
CID 59172081
2-[2-[[5-[[3-[3-(2-aminopropan-2-yloxy)-2,2-dimethylpropoxy]-2,2-dimethylpropoxy]carbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoylamino]-4-methyl-6-oxo-1H-pyrimidin-5-yl]ethyl N-[[5-[(2-amino-2-methylpropanoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 143043615
2-octyldodecyl N-[3-[[(2,4-dimethyl-6-oxo-1,3-dihydropyrimidin-2-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 126746315
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
2-prop-2-enoyloxyethyl 6-[6-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]hexanoyloxy]hexanoate
CID 153268686
2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 122658963
hexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium
CID 170651561
2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 122370708
2-methylnonan-2-yl 6-methyl-6-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]heptanoate
CID 136601055

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-octyldodecyl] N-[3,3,5-trimethyl-5-[[2-[4-methyl-6-oxo-2-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methylcarbamoylamino]-1H-pyrimidin-5-yl]ethoxycarbonylamino]methyl]cyclohexyl]carbamate?
The IUPAC name of [(2R)-2-octyldodecyl] N-[3,3,5-trimethyl-5-[[2-[4-methyl-6-oxo-2-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methylcarbamoylamino]-1H-pyrimidin-5-yl]ethoxycarbonylamino]methyl]cyclohexyl]carbamate (CID 137048957) is [(2R)-2-octyldodecyl] N-[3,3,5-trimethyl-5-[[2-[4-methyl-6-oxo-2-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methylcarbamoylamino]-1H-pyrimidin-5-yl]ethoxycarbonylamino]methyl]cyclohexyl]carbamate.
What is the SMILES notation for [(2R)-2-octyldodecyl] N-[3,3,5-trimethyl-5-[[2-[4-methyl-6-oxo-2-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methylcarbamoylamino]-1H-pyrimidin-5-yl]ethoxycarbonylamino]methyl]cyclohexyl]carbamate?
The canonical SMILES for [(2R)-2-octyldodecyl] N-[3,3,5-trimethyl-5-[[2-[4-methyl-6-oxo-2-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methylcarbamoylamino]-1H-pyrimidin-5-yl]ethoxycarbonylamino]methyl]cyclohexyl]carbamate is CCCCCCCCCCC(CCCCCCCC)COC(=O)NC1CC(C)(C)CC(C)(CNC(=O)Nc2nc(C)c(CCOC(=O)NCC3(C)CC(NC(=O)OC[C@H](CCCCCCCC)CCCCCCCCCC)CC(C)(C)C3)c(=O)[nH]2)C1.
What is the InChIKey of [(2R)-2-octyldodecyl] N-[3,3,5-trimethyl-5-[[2-[4-methyl-6-oxo-2-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methylcarbamoylamino]-1H-pyrimidin-5-yl]ethoxycarbonylamino]methyl]cyclohexyl]carbamate?
The InChIKey is QMOUQRVVMHWKKP-HMQIYCHZSA-N. The full InChI is InChI=1S/C71H131N7O8/c1-12-16-20-24-28-30-34-38-42-57(40-36-32-26-22-18-14-3)50-85-66(82)75-59-46-68(6,7)52-70(10,48-59)54-72-64(80)78-63-74-56(5)61(62(79)77-63)44-45-84-65(81)73-55-71(11)49-60(47-69(8,9)53-71)76-67(83)86-51-58(41-37-33-27-23-19-15-4)43-39-35-31-29-25-21-17-13-2/h57-60H,12-55H2,1-11H3,(H,73,81)(H,75,82)(H,76,83)(H3,72,74,77,78,79,80)/t57?,58-,59?,60?,70?,71?/m1/s1.
What are the key properties of [(2R)-2-octyldodecyl] N-[3,3,5-trimethyl-5-[[2-[4-methyl-6-oxo-2-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methylcarbamoylamino]-1H-pyrimidin-5-yl]ethoxycarbonylamino]methyl]cyclohexyl]carbamate?
[(2R)-2-octyldodecyl] N-[3,3,5-trimethyl-5-[[2-[4-methyl-6-oxo-2-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methylcarbamoylamino]-1H-pyrimidin-5-yl]ethoxycarbonylamino]methyl]cyclohexyl]carbamate has a molecular weight of 1210.87 g/mol, XLogP of 18.89, 46 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-octyldodecyl] N-[3,3,5-trimethyl-5-[[2-[4-methyl-6-oxo-2-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methylcarbamoylamino]-1H-pyrimidin-5-yl]ethoxycarbonylamino]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 137048957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).