(3-carbamoyloxy-1-hydroxyhenicosan-2-yl) N-methylcarbamate

C24H48N2O5 — CID 57023099

IUPAC(3-carbamoyloxy-1-hydroxyhenicosan-2-yl) N-methylcarbamate
SMILESCCCCCCCCCCCCCCCCCCC(OC(N)=O)C(CO)OC(=O)NC
InChIInChI=1S/C24H48N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(30-23(25)28)22(20-27)31-24(29)26-2/h21-22,27H,3-20H2,1-2H3,(H2,25,28)(H,26,29)
InChIKeyVVXHBCKNJIAUOO-UHFFFAOYSA-N
MW444.66 g/mol
LogP5.82
Rot. Bonds21

About (3-carbamoyloxy-1-hydroxyhenicosan-2-yl) N-methylcarbamate

(3-carbamoyloxy-1-hydroxyhenicosan-2-yl) N-methylcarbamate (PubChem CID 57023099) has the molecular formula C24H48N2O5 and a molecular weight of 444.66 g/mol. Its IUPAC name is (3-carbamoyloxy-1-hydroxyhenicosan-2-yl) N-methylcarbamate.

Molecular Properties

Compound Name(3-carbamoyloxy-1-hydroxyhenicosan-2-yl) N-methylcarbamate
PubChem CID57023099
Molecular FormulaC24H48N2O5
Molecular Weight444.66 g/mol
Exact Mass444.36
IUPAC Name(3-carbamoyloxy-1-hydroxyhenicosan-2-yl) N-methylcarbamate
SMILESCCCCCCCCCCCCCCCCCCC(OC(N)=O)C(CO)OC(=O)NC
InChIInChI=1S/C24H48N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(30-23(25)28)22(20-27)31-24(29)26-2/h21-22,27H,3-20H2,1-2H3,(H2,25,28)(H,26,29)
InChIKeyVVXHBCKNJIAUOO-UHFFFAOYSA-N
XLogP5.82
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (3-carbamoyloxy-1-hydroxyhenicosan-2-yl) N-methylcarbamate?
The IUPAC name of (3-carbamoyloxy-1-hydroxyhenicosan-2-yl) N-methylcarbamate (CID 57023099) is (3-carbamoyloxy-1-hydroxyhenicosan-2-yl) N-methylcarbamate.
What is the SMILES notation for (3-carbamoyloxy-1-hydroxyhenicosan-2-yl) N-methylcarbamate?
The canonical SMILES for (3-carbamoyloxy-1-hydroxyhenicosan-2-yl) N-methylcarbamate is CCCCCCCCCCCCCCCCCCC(OC(N)=O)C(CO)OC(=O)NC.
What is the InChIKey of (3-carbamoyloxy-1-hydroxyhenicosan-2-yl) N-methylcarbamate?
The InChIKey is VVXHBCKNJIAUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(30-23(25)28)22(20-27)31-24(29)26-2/h21-22,27H,3-20H2,1-2H3,(H2,25,28)(H,26,29).
What are the key properties of (3-carbamoyloxy-1-hydroxyhenicosan-2-yl) N-methylcarbamate?
(3-carbamoyloxy-1-hydroxyhenicosan-2-yl) N-methylcarbamate has a molecular weight of 444.66 g/mol, XLogP of 5.82, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyloxy-1-hydroxyhenicosan-2-yl) N-methylcarbamate is sourced from PubChem (CID 57023099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).