16-methylheptadecyl N-[2-(16-methylheptadecoxycarbonylamino)cyclohexyl]carbamate

C44H86N2O4 — CID 90125991

IUPAC16-methylheptadecyl N-[2-(16-methylheptadecoxycarbonylamino)cyclohexyl]carbamate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)NC1CCCCC1NC(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C44H86N2O4/c1-39(2)33-27-23-19-15-11-7-5-9-13-17-21-25-31-37-49-43(47)45-41-35-29-30-36-42(41)46-44(48)50-38-32-26-22-18-14-10-6-8-12-16-20-24-28-34-40(3)4/h39-42H,5-38H2,1-4H3,(H,45,47)(H,46,48)
InChIKeyORVBNOVONAOTGS-UHFFFAOYSA-N
MW707.18 g/mol
LogP13.98
Rot. Bonds34

About 16-methylheptadecyl N-[2-(16-methylheptadecoxycarbonylamino)cyclohexyl]carbamate

16-methylheptadecyl N-[2-(16-methylheptadecoxycarbonylamino)cyclohexyl]carbamate (PubChem CID 90125991) has the molecular formula C44H86N2O4 and a molecular weight of 707.18 g/mol. Its IUPAC name is 16-methylheptadecyl N-[2-(16-methylheptadecoxycarbonylamino)cyclohexyl]carbamate.

Molecular Properties

Compound Name16-methylheptadecyl N-[2-(16-methylheptadecoxycarbonylamino)cyclohexyl]carbamate
PubChem CID90125991
Molecular FormulaC44H86N2O4
Molecular Weight707.18 g/mol
Exact Mass706.66
IUPAC Name16-methylheptadecyl N-[2-(16-methylheptadecoxycarbonylamino)cyclohexyl]carbamate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)NC1CCCCC1NC(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C44H86N2O4/c1-39(2)33-27-23-19-15-11-7-5-9-13-17-21-25-31-37-49-43(47)45-41-35-29-30-36-42(41)46-44(48)50-38-32-26-22-18-14-10-6-8-12-16-20-24-28-34-40(3)4/h39-42H,5-38H2,1-4H3,(H,45,47)(H,46,48)
InChIKeyORVBNOVONAOTGS-UHFFFAOYSA-N
XLogP13.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.18
LogP ≤ 513.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecyl N-[2-(16-methylheptadecoxycarbonylamino)cyclohexyl]carbamate?
The IUPAC name of 16-methylheptadecyl N-[2-(16-methylheptadecoxycarbonylamino)cyclohexyl]carbamate (CID 90125991) is 16-methylheptadecyl N-[2-(16-methylheptadecoxycarbonylamino)cyclohexyl]carbamate.
What is the SMILES notation for 16-methylheptadecyl N-[2-(16-methylheptadecoxycarbonylamino)cyclohexyl]carbamate?
The canonical SMILES for 16-methylheptadecyl N-[2-(16-methylheptadecoxycarbonylamino)cyclohexyl]carbamate is CC(C)CCCCCCCCCCCCCCCOC(=O)NC1CCCCC1NC(=O)OCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 16-methylheptadecyl N-[2-(16-methylheptadecoxycarbonylamino)cyclohexyl]carbamate?
The InChIKey is ORVBNOVONAOTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86N2O4/c1-39(2)33-27-23-19-15-11-7-5-9-13-17-21-25-31-37-49-43(47)45-41-35-29-30-36-42(41)46-44(48)50-38-32-26-22-18-14-10-6-8-12-16-20-24-28-34-40(3)4/h39-42H,5-38H2,1-4H3,(H,45,47)(H,46,48).
What are the key properties of 16-methylheptadecyl N-[2-(16-methylheptadecoxycarbonylamino)cyclohexyl]carbamate?
16-methylheptadecyl N-[2-(16-methylheptadecoxycarbonylamino)cyclohexyl]carbamate has a molecular weight of 707.18 g/mol, XLogP of 13.98, 34 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecyl N-[2-(16-methylheptadecoxycarbonylamino)cyclohexyl]carbamate is sourced from PubChem (CID 90125991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).