(12S,15S)-12-(2-methoxy-2-oxoethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid

C23H24N2O7 — CID 138550129

IUPAC(12S,15S)-12-(2-methoxy-2-oxoethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
SMILESCOC(=O)C[C@@H]1NC(=O)CCc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C23H24N2O7/c1-31-21(27)13-18-22(28)25-19(23(29)30)12-15-5-8-16(9-6-15)32-17-4-2-3-14(11-17)7-10-20(26)24-18/h2-6,8-9,11,18-19H,7,10,12-13H2,1H3,(H,24,26)(H,25,28)(H,29,30)/t18-,19-/m0/s1
InChIKeyANTULIFUDAGPKR-OALUTQOASA-N
MW440.45 g/mol
LogP1.58
Rot. Bonds3

About (12S,15S)-12-(2-methoxy-2-oxoethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid

(12S,15S)-12-(2-methoxy-2-oxoethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid (PubChem CID 138550129) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is (12S,15S)-12-(2-methoxy-2-oxoethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid.

Molecular Properties

Compound Name(12S,15S)-12-(2-methoxy-2-oxoethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
PubChem CID138550129
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name(12S,15S)-12-(2-methoxy-2-oxoethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
SMILESCOC(=O)C[C@@H]1NC(=O)CCc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C23H24N2O7/c1-31-21(27)13-18-22(28)25-19(23(29)30)12-15-5-8-16(9-6-15)32-17-4-2-3-14(11-17)7-10-20(26)24-18/h2-6,8-9,11,18-19H,7,10,12-13H2,1H3,(H,24,26)(H,25,28)(H,29,30)/t18-,19-/m0/s1
InChIKeyANTULIFUDAGPKR-OALUTQOASA-N
XLogP1.58
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (12S,15S)-12-(2-methoxy-2-oxoethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S,15S)-12-(2-methoxy-2-oxoethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid?
The IUPAC name of (12S,15S)-12-(2-methoxy-2-oxoethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid (CID 138550129) is (12S,15S)-12-(2-methoxy-2-oxoethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid.
What is the SMILES notation for (12S,15S)-12-(2-methoxy-2-oxoethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid?
The canonical SMILES for (12S,15S)-12-(2-methoxy-2-oxoethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid is COC(=O)C[C@@H]1NC(=O)CCc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)O)NC1=O.
What is the InChIKey of (12S,15S)-12-(2-methoxy-2-oxoethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid?
The InChIKey is ANTULIFUDAGPKR-OALUTQOASA-N. The full InChI is InChI=1S/C23H24N2O7/c1-31-21(27)13-18-22(28)25-19(23(29)30)12-15-5-8-16(9-6-15)32-17-4-2-3-14(11-17)7-10-20(26)24-18/h2-6,8-9,11,18-19H,7,10,12-13H2,1H3,(H,24,26)(H,25,28)(H,29,30)/t18-,19-/m0/s1.
What are the key properties of (12S,15S)-12-(2-methoxy-2-oxoethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid?
(12S,15S)-12-(2-methoxy-2-oxoethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid has a molecular weight of 440.45 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,15S)-12-(2-methoxy-2-oxoethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid is sourced from PubChem (CID 138550129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).