4-O-methyl 1-O-propan-2-yl 2-[cyclohexyl(cyclohexylcarbamoyl)amino]butanedioate

C21H36N2O5 — CID 10363365

IUPAC4-O-methyl 1-O-propan-2-yl 2-[cyclohexyl(cyclohexylcarbamoyl)amino]butanedioate
SMILESCOC(=O)CC(C(=O)OC(C)C)N(C(=O)NC1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H36N2O5/c1-15(2)28-20(25)18(14-19(24)27-3)23(17-12-8-5-9-13-17)21(26)22-16-10-6-4-7-11-16/h15-18H,4-14H2,1-3H3,(H,22,26)
InChIKeyNCISQDBMIVXJLK-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.55
Rot. Bonds7

About 4-O-methyl 1-O-propan-2-yl 2-[cyclohexyl(cyclohexylcarbamoyl)amino]butanedioate

4-O-methyl 1-O-propan-2-yl 2-[cyclohexyl(cyclohexylcarbamoyl)amino]butanedioate (PubChem CID 10363365) has the molecular formula C21H36N2O5 and a molecular weight of 396.53 g/mol. Its IUPAC name is 4-O-methyl 1-O-propan-2-yl 2-[cyclohexyl(cyclohexylcarbamoyl)amino]butanedioate.

Molecular Properties

Compound Name4-O-methyl 1-O-propan-2-yl 2-[cyclohexyl(cyclohexylcarbamoyl)amino]butanedioate
PubChem CID10363365
Molecular FormulaC21H36N2O5
Molecular Weight396.53 g/mol
Exact Mass396.26
IUPAC Name4-O-methyl 1-O-propan-2-yl 2-[cyclohexyl(cyclohexylcarbamoyl)amino]butanedioate
SMILESCOC(=O)CC(C(=O)OC(C)C)N(C(=O)NC1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H36N2O5/c1-15(2)28-20(25)18(14-19(24)27-3)23(17-12-8-5-9-13-17)21(26)22-16-10-6-4-7-11-16/h15-18H,4-14H2,1-3H3,(H,22,26)
InChIKeyNCISQDBMIVXJLK-UHFFFAOYSA-N
XLogP3.55
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 1-O-propan-2-yl 2-[cyclohexyl(cyclohexylcarbamoyl)amino]butanedioate?
The IUPAC name of 4-O-methyl 1-O-propan-2-yl 2-[cyclohexyl(cyclohexylcarbamoyl)amino]butanedioate (CID 10363365) is 4-O-methyl 1-O-propan-2-yl 2-[cyclohexyl(cyclohexylcarbamoyl)amino]butanedioate.
What is the SMILES notation for 4-O-methyl 1-O-propan-2-yl 2-[cyclohexyl(cyclohexylcarbamoyl)amino]butanedioate?
The canonical SMILES for 4-O-methyl 1-O-propan-2-yl 2-[cyclohexyl(cyclohexylcarbamoyl)amino]butanedioate is COC(=O)CC(C(=O)OC(C)C)N(C(=O)NC1CCCCC1)C1CCCCC1.
What is the InChIKey of 4-O-methyl 1-O-propan-2-yl 2-[cyclohexyl(cyclohexylcarbamoyl)amino]butanedioate?
The InChIKey is NCISQDBMIVXJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O5/c1-15(2)28-20(25)18(14-19(24)27-3)23(17-12-8-5-9-13-17)21(26)22-16-10-6-4-7-11-16/h15-18H,4-14H2,1-3H3,(H,22,26).
What are the key properties of 4-O-methyl 1-O-propan-2-yl 2-[cyclohexyl(cyclohexylcarbamoyl)amino]butanedioate?
4-O-methyl 1-O-propan-2-yl 2-[cyclohexyl(cyclohexylcarbamoyl)amino]butanedioate has a molecular weight of 396.53 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 1-O-propan-2-yl 2-[cyclohexyl(cyclohexylcarbamoyl)amino]butanedioate is sourced from PubChem (CID 10363365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).