methyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

C30H44N6O13 — CID 131972200

IUPACmethyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCOCCn1c(=O)n(CCO)c(=O)n(CCOC(=O)CCn2c(=O)n(CCC(=O)OC)c(=O)n(CC(=O)CCC3CCCCC3)c2=O)c1=O
InChIInChI=1S/C30H44N6O13/c1-47-18-15-34-26(42)33(14-17-37)27(43)35(28(34)44)16-19-49-24(40)11-13-32-25(41)31(12-10-23(39)48-2)29(45)36(30(32)46)20-22(38)9-8-21-6-4-3-5-7-21/h21,37H,3-20H2,1-2H3
InChIKeyRDNQXSQXVJTCBH-UHFFFAOYSA-N
MW696.71 g/mol
LogP-2.58
Rot. Bonds19

About methyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

methyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (PubChem CID 131972200) has the molecular formula C30H44N6O13 and a molecular weight of 696.71 g/mol. Its IUPAC name is methyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
PubChem CID131972200
Molecular FormulaC30H44N6O13
Molecular Weight696.71 g/mol
Exact Mass696.30
IUPAC Namemethyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCOCCn1c(=O)n(CCO)c(=O)n(CCOC(=O)CCn2c(=O)n(CCC(=O)OC)c(=O)n(CC(=O)CCC3CCCCC3)c2=O)c1=O
InChIInChI=1S/C30H44N6O13/c1-47-18-15-34-26(42)33(14-17-37)27(43)35(28(34)44)16-19-49-24(40)11-13-32-25(41)31(12-10-23(39)48-2)29(45)36(30(32)46)20-22(38)9-8-21-6-4-3-5-7-21/h21,37H,3-20H2,1-2H3
InChIKeyRDNQXSQXVJTCBH-UHFFFAOYSA-N
XLogP-2.58
TPSA231.13 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.71
LogP ≤ 5-2.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze methyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of methyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (CID 131972200) is methyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is COCCn1c(=O)n(CCO)c(=O)n(CCOC(=O)CCn2c(=O)n(CCC(=O)OC)c(=O)n(CC(=O)CCC3CCCCC3)c2=O)c1=O.
What is the InChIKey of methyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is RDNQXSQXVJTCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O13/c1-47-18-15-34-26(42)33(14-17-37)27(43)35(28(34)44)16-19-49-24(40)11-13-32-25(41)31(12-10-23(39)48-2)29(45)36(30(32)46)20-22(38)9-8-21-6-4-3-5-7-21/h21,37H,3-20H2,1-2H3.
What are the key properties of methyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
methyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 696.71 g/mol, XLogP of -2.58, 19 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-cyclohexyl-2-oxobutyl)-5-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 131972200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).