methyl (12R,14S,17S,18R,21S)-12-(hydroxymethyl)-17-methoxy-2-oxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosane-16-carboxylate

C23H38N2O5 — CID 100946033

IUPACmethyl (12R,14S,17S,18R,21S)-12-(hydroxymethyl)-17-methoxy-2-oxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosane-16-carboxylate
SMILESCOC(=O)N1C[C@H]2C[C@]3(CO)CCCCCCCCCC(=O)N4CC[C@H]2[C@]1(OC)[C@@H]43
InChIInChI=1S/C23H38N2O5/c1-29-21(28)25-15-17-14-22(16-26)12-9-7-5-3-4-6-8-10-19(27)24-13-11-18(17)23(25,30-2)20(22)24/h17-18,20,26H,3-16H2,1-2H3/t17-,18-,20+,22+,23+/m1/s1
InChIKeyDXFQGNTYNVRUAQ-IYVPXIFYSA-N
MW422.57 g/mol
LogP3.15
Rot. Bonds2

About methyl (12R,14S,17S,18R,21S)-12-(hydroxymethyl)-17-methoxy-2-oxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosane-16-carboxylate

methyl (12R,14S,17S,18R,21S)-12-(hydroxymethyl)-17-methoxy-2-oxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosane-16-carboxylate (PubChem CID 100946033) has the molecular formula C23H38N2O5 and a molecular weight of 422.57 g/mol. Its IUPAC name is methyl (12R,14S,17S,18R,21S)-12-(hydroxymethyl)-17-methoxy-2-oxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosane-16-carboxylate.

Molecular Properties

Compound Namemethyl (12R,14S,17S,18R,21S)-12-(hydroxymethyl)-17-methoxy-2-oxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosane-16-carboxylate
PubChem CID100946033
Molecular FormulaC23H38N2O5
Molecular Weight422.57 g/mol
Exact Mass422.28
IUPAC Namemethyl (12R,14S,17S,18R,21S)-12-(hydroxymethyl)-17-methoxy-2-oxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosane-16-carboxylate
SMILESCOC(=O)N1C[C@H]2C[C@]3(CO)CCCCCCCCCC(=O)N4CC[C@H]2[C@]1(OC)[C@@H]43
InChIInChI=1S/C23H38N2O5/c1-29-21(28)25-15-17-14-22(16-26)12-9-7-5-3-4-6-8-10-19(27)24-13-11-18(17)23(25,30-2)20(22)24/h17-18,20,26H,3-16H2,1-2H3/t17-,18-,20+,22+,23+/m1/s1
InChIKeyDXFQGNTYNVRUAQ-IYVPXIFYSA-N
XLogP3.15
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (12R,14S,17S,18R,21S)-12-(hydroxymethyl)-17-methoxy-2-oxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosane-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (12R,14S,17S,18R,21S)-12-(hydroxymethyl)-17-methoxy-2-oxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosane-16-carboxylate?
The IUPAC name of methyl (12R,14S,17S,18R,21S)-12-(hydroxymethyl)-17-methoxy-2-oxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosane-16-carboxylate (CID 100946033) is methyl (12R,14S,17S,18R,21S)-12-(hydroxymethyl)-17-methoxy-2-oxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosane-16-carboxylate.
What is the SMILES notation for methyl (12R,14S,17S,18R,21S)-12-(hydroxymethyl)-17-methoxy-2-oxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosane-16-carboxylate?
The canonical SMILES for methyl (12R,14S,17S,18R,21S)-12-(hydroxymethyl)-17-methoxy-2-oxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosane-16-carboxylate is COC(=O)N1C[C@H]2C[C@]3(CO)CCCCCCCCCC(=O)N4CC[C@H]2[C@]1(OC)[C@@H]43.
What is the InChIKey of methyl (12R,14S,17S,18R,21S)-12-(hydroxymethyl)-17-methoxy-2-oxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosane-16-carboxylate?
The InChIKey is DXFQGNTYNVRUAQ-IYVPXIFYSA-N. The full InChI is InChI=1S/C23H38N2O5/c1-29-21(28)25-15-17-14-22(16-26)12-9-7-5-3-4-6-8-10-19(27)24-13-11-18(17)23(25,30-2)20(22)24/h17-18,20,26H,3-16H2,1-2H3/t17-,18-,20+,22+,23+/m1/s1.
What are the key properties of methyl (12R,14S,17S,18R,21S)-12-(hydroxymethyl)-17-methoxy-2-oxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosane-16-carboxylate?
methyl (12R,14S,17S,18R,21S)-12-(hydroxymethyl)-17-methoxy-2-oxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosane-16-carboxylate has a molecular weight of 422.57 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (12R,14S,17S,18R,21S)-12-(hydroxymethyl)-17-methoxy-2-oxo-1,16-diazatetracyclo[10.8.1.014,18.017,21]henicosane-16-carboxylate is sourced from PubChem (CID 100946033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).