2-methylnonan-2-yl 6-methyl-6-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]heptanoate

C35H61N5O6 — CID 136601055

IUPAC2-methylnonan-2-yl 6-methyl-6-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]heptanoate
SMILESCCCCCCCC(C)(C)OC(=O)CCCCC(C)(C)OC(=O)NCC1(C)CC(NC(=O)Nc2nc(C)cc(=O)[nH]2)CC(C)(C)C1
InChIInChI=1S/C35H61N5O6/c1-10-11-12-13-15-18-33(5,6)45-28(42)17-14-16-19-34(7,8)46-31(44)36-24-35(9)22-26(21-32(3,4)23-35)38-30(43)40-29-37-25(2)20-27(41)39-29/h20,26H,10-19,21-24H2,1-9H3,(H,36,44)(H3,37,38,39,40,41,43)
InChIKeyKFCBMDXCMJTRLS-UHFFFAOYSA-N
MW647.90 g/mol
LogP7.53
Rot. Bonds17

About 2-methylnonan-2-yl 6-methyl-6-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]heptanoate

2-methylnonan-2-yl 6-methyl-6-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]heptanoate (PubChem CID 136601055) has the molecular formula C35H61N5O6 and a molecular weight of 647.90 g/mol. Its IUPAC name is 2-methylnonan-2-yl 6-methyl-6-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]heptanoate.

Molecular Properties

Compound Name2-methylnonan-2-yl 6-methyl-6-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]heptanoate
PubChem CID136601055
Molecular FormulaC35H61N5O6
Molecular Weight647.90 g/mol
Exact Mass647.46
IUPAC Name2-methylnonan-2-yl 6-methyl-6-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]heptanoate
SMILESCCCCCCCC(C)(C)OC(=O)CCCCC(C)(C)OC(=O)NCC1(C)CC(NC(=O)Nc2nc(C)cc(=O)[nH]2)CC(C)(C)C1
InChIInChI=1S/C35H61N5O6/c1-10-11-12-13-15-18-33(5,6)45-28(42)17-14-16-19-34(7,8)46-31(44)36-24-35(9)22-26(21-32(3,4)23-35)38-30(43)40-29-37-25(2)20-27(41)39-29/h20,26H,10-19,21-24H2,1-9H3,(H,36,44)(H3,37,38,39,40,41,43)
InChIKeyKFCBMDXCMJTRLS-UHFFFAOYSA-N
XLogP7.53
TPSA151.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.90
LogP ≤ 57.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methylnonan-2-yl 6-methyl-6-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]heptanoate with MolForge

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Related Compounds

propan-2-yl N-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methyl]carbamate
CID 156874786
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
ethyl (E)-12-hydroxyoctadec-9-enoate;2-[(E)-12-[[3,3,5-trimethyl-5-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl]cyclohexyl]carbamoyloxy]octadec-9-enoyl]oxypropyl (E)-12-hydroxyoctadec-9-enoate
CID 160902170
1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
CID 102304499
[(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
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
tert-butyl 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyldisulfanyl]butanoate
CID 161253841
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
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
1-butyl-3-[[1,3,3-trimethyl-5-(methylcarbamoylamino)cyclohexyl]methyl]urea
CID 144717418
ditert-butyl 4-[[7-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 136867308
ditert-butyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]pentanedioate
CID 137101979

Frequently Asked Questions

What is the IUPAC name of 2-methylnonan-2-yl 6-methyl-6-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]heptanoate?
The IUPAC name of 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) is 2-methylnonan-2-yl 6-methyl-6-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]heptanoate.
What is the SMILES notation for 2-methylnonan-2-yl 6-methyl-6-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]heptanoate?
The canonical SMILES for 2-methylnonan-2-yl 6-methyl-6-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]heptanoate is CCCCCCCC(C)(C)OC(=O)CCCCC(C)(C)OC(=O)NCC1(C)CC(NC(=O)Nc2nc(C)cc(=O)[nH]2)CC(C)(C)C1.
What is the InChIKey of 2-methylnonan-2-yl 6-methyl-6-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]heptanoate?
The InChIKey is KFCBMDXCMJTRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H61N5O6/c1-10-11-12-13-15-18-33(5,6)45-28(42)17-14-16-19-34(7,8)46-31(44)36-24-35(9)22-26(21-32(3,4)23-35)38-30(43)40-29-37-25(2)20-27(41)39-29/h20,26H,10-19,21-24H2,1-9H3,(H,36,44)(H3,37,38,39,40,41,43).
What are the key properties of 2-methylnonan-2-yl 6-methyl-6-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]heptanoate?
2-methylnonan-2-yl 6-methyl-6-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]heptanoate has a molecular weight of 647.90 g/mol, XLogP of 7.53, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylnonan-2-yl 6-methyl-6-[[1,3,3-trimethyl-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]cyclohexyl]methylcarbamoyloxy]heptanoate is sourced from PubChem (CID 136601055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).