7-O-[1-(2-oxoazepan-1-yl)ethyl] 1-O-(2,4,4-trimethylpentan-2-yl) 2-ethyl-2,4,6-trimethyl-4-(methylcarbamoyl)heptanedioate

C30H54N2O6 — CID 158116933

IUPAC7-O-[1-(2-oxoazepan-1-yl)ethyl] 1-O-(2,4,4-trimethylpentan-2-yl) 2-ethyl-2,4,6-trimethyl-4-(methylcarbamoyl)heptanedioate
SMILESCCC(C)(CC(C)(CC(C)C(=O)OC(C)N1CCCCCC1=O)C(=O)NC)C(=O)OC(C)(C)CC(C)(C)C
InChIInChI=1S/C30H54N2O6/c1-12-29(9,26(36)38-28(7,8)19-27(4,5)6)20-30(10,25(35)31-11)18-21(2)24(34)37-22(3)32-17-15-13-14-16-23(32)33/h21-22H,12-20H2,1-11H3,(H,31,35)
InChIKeyFRCXKLCYTAAYKO-UHFFFAOYSA-N
MW538.77 g/mol
LogP5.62
Rot. Bonds12

About 7-O-[1-(2-oxoazepan-1-yl)ethyl] 1-O-(2,4,4-trimethylpentan-2-yl) 2-ethyl-2,4,6-trimethyl-4-(methylcarbamoyl)heptanedioate

7-O-[1-(2-oxoazepan-1-yl)ethyl] 1-O-(2,4,4-trimethylpentan-2-yl) 2-ethyl-2,4,6-trimethyl-4-(methylcarbamoyl)heptanedioate (PubChem CID 158116933) has the molecular formula C30H54N2O6 and a molecular weight of 538.77 g/mol. Its IUPAC name is 7-O-[1-(2-oxoazepan-1-yl)ethyl] 1-O-(2,4,4-trimethylpentan-2-yl) 2-ethyl-2,4,6-trimethyl-4-(methylcarbamoyl)heptanedioate.

Molecular Properties

Compound Name7-O-[1-(2-oxoazepan-1-yl)ethyl] 1-O-(2,4,4-trimethylpentan-2-yl) 2-ethyl-2,4,6-trimethyl-4-(methylcarbamoyl)heptanedioate
PubChem CID158116933
Molecular FormulaC30H54N2O6
Molecular Weight538.77 g/mol
Exact Mass538.40
IUPAC Name7-O-[1-(2-oxoazepan-1-yl)ethyl] 1-O-(2,4,4-trimethylpentan-2-yl) 2-ethyl-2,4,6-trimethyl-4-(methylcarbamoyl)heptanedioate
SMILESCCC(C)(CC(C)(CC(C)C(=O)OC(C)N1CCCCCC1=O)C(=O)NC)C(=O)OC(C)(C)CC(C)(C)C
InChIInChI=1S/C30H54N2O6/c1-12-29(9,26(36)38-28(7,8)19-27(4,5)6)20-30(10,25(35)31-11)18-21(2)24(34)37-22(3)32-17-15-13-14-16-23(32)33/h21-22H,12-20H2,1-11H3,(H,31,35)
InChIKeyFRCXKLCYTAAYKO-UHFFFAOYSA-N
XLogP5.62
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.77
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-O-[1-(2-oxoazepan-1-yl)ethyl] 1-O-(2,4,4-trimethylpentan-2-yl) 2-ethyl-2,4,6-trimethyl-4-(methylcarbamoyl)heptanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-O-[1-(2-oxoazepan-1-yl)ethyl] 1-O-(2,4,4-trimethylpentan-2-yl) 2-ethyl-2,4,6-trimethyl-4-(methylcarbamoyl)heptanedioate?
The IUPAC name of 7-O-[1-(2-oxoazepan-1-yl)ethyl] 1-O-(2,4,4-trimethylpentan-2-yl) 2-ethyl-2,4,6-trimethyl-4-(methylcarbamoyl)heptanedioate (CID 158116933) is 7-O-[1-(2-oxoazepan-1-yl)ethyl] 1-O-(2,4,4-trimethylpentan-2-yl) 2-ethyl-2,4,6-trimethyl-4-(methylcarbamoyl)heptanedioate.
What is the SMILES notation for 7-O-[1-(2-oxoazepan-1-yl)ethyl] 1-O-(2,4,4-trimethylpentan-2-yl) 2-ethyl-2,4,6-trimethyl-4-(methylcarbamoyl)heptanedioate?
The canonical SMILES for 7-O-[1-(2-oxoazepan-1-yl)ethyl] 1-O-(2,4,4-trimethylpentan-2-yl) 2-ethyl-2,4,6-trimethyl-4-(methylcarbamoyl)heptanedioate is CCC(C)(CC(C)(CC(C)C(=O)OC(C)N1CCCCCC1=O)C(=O)NC)C(=O)OC(C)(C)CC(C)(C)C.
What is the InChIKey of 7-O-[1-(2-oxoazepan-1-yl)ethyl] 1-O-(2,4,4-trimethylpentan-2-yl) 2-ethyl-2,4,6-trimethyl-4-(methylcarbamoyl)heptanedioate?
The InChIKey is FRCXKLCYTAAYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N2O6/c1-12-29(9,26(36)38-28(7,8)19-27(4,5)6)20-30(10,25(35)31-11)18-21(2)24(34)37-22(3)32-17-15-13-14-16-23(32)33/h21-22H,12-20H2,1-11H3,(H,31,35).
What are the key properties of 7-O-[1-(2-oxoazepan-1-yl)ethyl] 1-O-(2,4,4-trimethylpentan-2-yl) 2-ethyl-2,4,6-trimethyl-4-(methylcarbamoyl)heptanedioate?
7-O-[1-(2-oxoazepan-1-yl)ethyl] 1-O-(2,4,4-trimethylpentan-2-yl) 2-ethyl-2,4,6-trimethyl-4-(methylcarbamoyl)heptanedioate has a molecular weight of 538.77 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-[1-(2-oxoazepan-1-yl)ethyl] 1-O-(2,4,4-trimethylpentan-2-yl) 2-ethyl-2,4,6-trimethyl-4-(methylcarbamoyl)heptanedioate is sourced from PubChem (CID 158116933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).