(15S,16S)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid

C26H19N3O4 — CID 138513678

IUPAC(15S,16S)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid
SMILESC[C@]12OC(C[C@@H]1C(=O)O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIInChI=1S/C26H19N3O4/c1-26-15(25(31)32)10-18(33-26)28-16-8-4-2-6-12(16)20-21-14(11-27-24(21)30)19-13-7-3-5-9-17(13)29(26)23(19)22(20)28/h2-9,15,18H,10-11H2,1H3,(H,27,30)(H,31,32)/t15-,18?,26+/m1/s1
InChIKeyOMVJXRORUSWSNG-SHRKSMNVSA-N
MW437.46 g/mol
LogP4.45
Rot. Bonds1

About (15S,16S)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid

(15S,16S)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid (PubChem CID 138513678) has the molecular formula C26H19N3O4 and a molecular weight of 437.46 g/mol. Its IUPAC name is (15S,16S)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid.

Molecular Properties

Compound Name(15S,16S)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid
PubChem CID138513678
Molecular FormulaC26H19N3O4
Molecular Weight437.46 g/mol
Exact Mass437.14
IUPAC Name(15S,16S)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid
SMILESC[C@]12OC(C[C@@H]1C(=O)O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIInChI=1S/C26H19N3O4/c1-26-15(25(31)32)10-18(33-26)28-16-8-4-2-6-12(16)20-21-14(11-27-24(21)30)19-13-7-3-5-9-17(13)29(26)23(19)22(20)28/h2-9,15,18H,10-11H2,1H3,(H,27,30)(H,31,32)/t15-,18?,26+/m1/s1
InChIKeyOMVJXRORUSWSNG-SHRKSMNVSA-N
XLogP4.45
TPSA85.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (15S,16S)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S,16S)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid?
The IUPAC name of (15S,16S)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid (CID 138513678) is (15S,16S)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid.
What is the SMILES notation for (15S,16S)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid?
The canonical SMILES for (15S,16S)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid is C[C@]12OC(C[C@@H]1C(=O)O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O.
What is the InChIKey of (15S,16S)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid?
The InChIKey is OMVJXRORUSWSNG-SHRKSMNVSA-N. The full InChI is InChI=1S/C26H19N3O4/c1-26-15(25(31)32)10-18(33-26)28-16-8-4-2-6-12(16)20-21-14(11-27-24(21)30)19-13-7-3-5-9-17(13)29(26)23(19)22(20)28/h2-9,15,18H,10-11H2,1H3,(H,27,30)(H,31,32)/t15-,18?,26+/m1/s1.
What are the key properties of (15S,16S)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid?
(15S,16S)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid has a molecular weight of 437.46 g/mol, XLogP of 4.45, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16S)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid is sourced from PubChem (CID 138513678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).