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

C73H137N7O8 — CID 157306186

IUPAC2-[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
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)NC1CC(C)(C)CC(C)(CC)C1.CCCCCCCCCCC(CCCCCCCC)COC(=O)NC1CC(C)(C)CC(C)(CNC(=O)Nc2nc(C)c(CCOC(=O)NC)c(=O)[nH]2)C1
InChIInChI=1S/C41H74N6O6.C32H63NO2/c1-8-10-12-14-16-17-19-21-23-32(22-20-18-15-13-11-9-2)28-53-39(51)45-33-26-40(4,5)29-41(6,27-33)30-43-37(49)47-36-44-31(3)34(35(48)46-36)24-25-52-38(50)42-7;1-7-10-12-14-16-17-19-21-23-28(22-20-18-15-13-11-8-2)26-35-30(34)33-29-24-31(4,5)27-32(6,9-3)25-29/h32-33H,8-30H2,1-7H3,(H,42,50)(H,45,51)(H3,43,44,46,47,48,49);28-29H,7-27H2,1-6H3,(H,33,34)
InChIKeyBCMQKJCIGZAXMQ-UHFFFAOYSA-N
MW1240.94 g/mol
LogP19.91
Rot. Bonds45

About 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

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 (PubChem CID 157306186) has the molecular formula C73H137N7O8 and a molecular weight of 1240.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157306186
Molecular FormulaC73H137N7O8
Molecular Weight1240.94 g/mol
Exact Mass1240.05
IUPAC Name2-[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
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)NC1CC(C)(C)CC(C)(CC)C1.CCCCCCCCCCC(CCCCCCCC)COC(=O)NC1CC(C)(C)CC(C)(CNC(=O)Nc2nc(C)c(CCOC(=O)NC)c(=O)[nH]2)C1
InChIInChI=1S/C41H74N6O6.C32H63NO2/c1-8-10-12-14-16-17-19-21-23-32(22-20-18-15-13-11-9-2)28-53-39(51)45-33-26-40(4,5)29-41(6,27-33)30-43-37(49)47-36-44-31(3)34(35(48)46-36)24-25-52-38(50)42-7;1-7-10-12-14-16-17-19-21-23-28(22-20-18-15-13-11-8-2)26-35-30(34)33-29-24-31(4,5)27-32(6,9-3)25-29/h32-33H,8-30H2,1-7H3,(H,42,50)(H,45,51)(H3,43,44,46,47,48,49);28-29H,7-27H2,1-6H3,(H,33,34)
InChIKeyBCMQKJCIGZAXMQ-UHFFFAOYSA-N
XLogP19.91
TPSA201.87 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001240.94
LogP ≤ 519.91
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCC(CCCCCCCC)COC(=O)NC1CC(C)(C)CC(C)(CC)C1.CCCCCCCCCCC(CCCCCCCC)COC(=O)NC1CC(C)(C)CC(C)(CNC(=O)Nc2nc(C)c(CCOC(=O)NC)c(=O)[nH]2)C1.
What is the InChIKey of 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?
The InChIKey is BCMQKJCIGZAXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74N6O6.C32H63NO2/c1-8-10-12-14-16-17-19-21-23-32(22-20-18-15-13-11-9-2)28-53-39(51)45-33-26-40(4,5)29-41(6,27-33)30-43-37(49)47-36-44-31(3)34(35(48)46-36)24-25-52-38(50)42-7;1-7-10-12-14-16-17-19-21-23-28(22-20-18-15-13-11-8-2)26-35-30(34)33-29-24-31(4,5)27-32(6,9-3)25-29/h32-33H,8-30H2,1-7H3,(H,42,50)(H,45,51)(H3,43,44,46,47,48,49);28-29H,7-27H2,1-6H3,(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 1240.94 g/mol, XLogP of 19.91, 45 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157306186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).