tert-butyl (2R)-2-(3-cyclohexylpropyl)-5-methyl-3-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)carbamoyl]hexanoate

C24H40N4O6 — CID 70206095

IUPACtert-butyl (2R)-2-(3-cyclohexylpropyl)-5-methyl-3-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)carbamoyl]hexanoate
SMILESCC(C)CC(C(=O)Nn1c(=O)[nH]c(=O)[nH]c1=O)[C@@H](CCCC1CCCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H40N4O6/c1-15(2)14-18(19(29)27-28-22(32)25-21(31)26-23(28)33)17(20(30)34-24(3,4)5)13-9-12-16-10-7-6-8-11-16/h15-18H,6-14H2,1-5H3,(H,27,29)(H2,25,26,31,32,33)/t17-,18?/m1/s1
InChIKeyRQSPUYFQOWMFQF-QNSVNVJESA-N
MW480.61 g/mol
LogP2.67
Rot. Bonds10

About tert-butyl (2R)-2-(3-cyclohexylpropyl)-5-methyl-3-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)carbamoyl]hexanoate

tert-butyl (2R)-2-(3-cyclohexylpropyl)-5-methyl-3-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)carbamoyl]hexanoate (PubChem CID 70206095) has the molecular formula C24H40N4O6 and a molecular weight of 480.61 g/mol. Its IUPAC name is tert-butyl (2R)-2-(3-cyclohexylpropyl)-5-methyl-3-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)carbamoyl]hexanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(3-cyclohexylpropyl)-5-methyl-3-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)carbamoyl]hexanoate
PubChem CID70206095
Molecular FormulaC24H40N4O6
Molecular Weight480.61 g/mol
Exact Mass480.29
IUPAC Nametert-butyl (2R)-2-(3-cyclohexylpropyl)-5-methyl-3-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)carbamoyl]hexanoate
SMILESCC(C)CC(C(=O)Nn1c(=O)[nH]c(=O)[nH]c1=O)[C@@H](CCCC1CCCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H40N4O6/c1-15(2)14-18(19(29)27-28-22(32)25-21(31)26-23(28)33)17(20(30)34-24(3,4)5)13-9-12-16-10-7-6-8-11-16/h15-18H,6-14H2,1-5H3,(H,27,29)(H2,25,26,31,32,33)/t17-,18?/m1/s1
InChIKeyRQSPUYFQOWMFQF-QNSVNVJESA-N
XLogP2.67
TPSA143.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(3-cyclohexylpropyl)-5-methyl-3-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)carbamoyl]hexanoate?
The IUPAC name of tert-butyl (2R)-2-(3-cyclohexylpropyl)-5-methyl-3-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)carbamoyl]hexanoate (CID 70206095) is tert-butyl (2R)-2-(3-cyclohexylpropyl)-5-methyl-3-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)carbamoyl]hexanoate.
What is the SMILES notation for tert-butyl (2R)-2-(3-cyclohexylpropyl)-5-methyl-3-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)carbamoyl]hexanoate?
The canonical SMILES for tert-butyl (2R)-2-(3-cyclohexylpropyl)-5-methyl-3-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)carbamoyl]hexanoate is CC(C)CC(C(=O)Nn1c(=O)[nH]c(=O)[nH]c1=O)[C@@H](CCCC1CCCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-(3-cyclohexylpropyl)-5-methyl-3-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)carbamoyl]hexanoate?
The InChIKey is RQSPUYFQOWMFQF-QNSVNVJESA-N. The full InChI is InChI=1S/C24H40N4O6/c1-15(2)14-18(19(29)27-28-22(32)25-21(31)26-23(28)33)17(20(30)34-24(3,4)5)13-9-12-16-10-7-6-8-11-16/h15-18H,6-14H2,1-5H3,(H,27,29)(H2,25,26,31,32,33)/t17-,18?/m1/s1.
What are the key properties of tert-butyl (2R)-2-(3-cyclohexylpropyl)-5-methyl-3-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)carbamoyl]hexanoate?
tert-butyl (2R)-2-(3-cyclohexylpropyl)-5-methyl-3-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)carbamoyl]hexanoate has a molecular weight of 480.61 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(3-cyclohexylpropyl)-5-methyl-3-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)carbamoyl]hexanoate is sourced from PubChem (CID 70206095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).