(9S,12S,15S)-15-acetamido-12-(methoxymethyl)-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide

C26H29F3N4O6 — CID 138550210

IUPAC(9S,12S,15S)-15-acetamido-12-(methoxymethyl)-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide
SMILESCC(=O)N[C@H]1CC2=CC(=CC=C2)OC3=CC=CC(=C3)C[C@H](NC(=O)[C@@H](NC1=O)COC)C(=O)NCC(F)(F)F
InChIInChI=1S/C26H29F3N4O6/c1-15(34)31-21-12-17-6-4-8-19(10-17)39-18-7-3-5-16(9-18)11-20(23(35)30-14-26(27,28)29)32-25(37)22(13-38-2)33-24(21)36/h3-10,20-22H,11-14H2,1-2H3,(H,30,35)(H,31,34)(H,32,37)(H,33,36)/t20-,21-,22-/m0/s1
InChIKeyMWQLBOCNTCZQGB-FKBYEOEOSA-N
MW550.50 g/mol
LogP2.20
Rot. Bonds5

About (9S,12S,15S)-15-acetamido-12-(methoxymethyl)-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide

(9S,12S,15S)-15-acetamido-12-(methoxymethyl)-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide (PubChem CID 138550210) has the molecular formula C26H29F3N4O6 and a molecular weight of 550.50 g/mol. Its IUPAC name is (9S,12S,15S)-15-acetamido-12-(methoxymethyl)-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide.

Molecular Properties

Compound Name(9S,12S,15S)-15-acetamido-12-(methoxymethyl)-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide
PubChem CID138550210
Molecular FormulaC26H29F3N4O6
Molecular Weight550.50 g/mol
Exact Mass550.20
IUPAC Name(9S,12S,15S)-15-acetamido-12-(methoxymethyl)-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide
SMILESCC(=O)N[C@H]1CC2=CC(=CC=C2)OC3=CC=CC(=C3)C[C@H](NC(=O)[C@@H](NC1=O)COC)C(=O)NCC(F)(F)F
InChIInChI=1S/C26H29F3N4O6/c1-15(34)31-21-12-17-6-4-8-19(10-17)39-18-7-3-5-16(9-18)11-20(23(35)30-14-26(27,28)29)32-25(37)22(13-38-2)33-24(21)36/h3-10,20-22H,11-14H2,1-2H3,(H,30,35)(H,31,34)(H,32,37)(H,33,36)/t20-,21-,22-/m0/s1
InChIKeyMWQLBOCNTCZQGB-FKBYEOEOSA-N
XLogP2.20
TPSA135.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity873

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.50
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (9S,12S,15S)-15-acetamido-12-(methoxymethyl)-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9S,12S,15S)-15-acetamido-12-(methoxymethyl)-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
The IUPAC name of (9S,12S,15S)-15-acetamido-12-(methoxymethyl)-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide (CID 138550210) is (9S,12S,15S)-15-acetamido-12-(methoxymethyl)-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide.
What is the SMILES notation for (9S,12S,15S)-15-acetamido-12-(methoxymethyl)-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
The canonical SMILES for (9S,12S,15S)-15-acetamido-12-(methoxymethyl)-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide is CC(=O)N[C@H]1CC2=CC(=CC=C2)OC3=CC=CC(=C3)C[C@H](NC(=O)[C@@H](NC1=O)COC)C(=O)NCC(F)(F)F.
What is the InChIKey of (9S,12S,15S)-15-acetamido-12-(methoxymethyl)-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
The InChIKey is MWQLBOCNTCZQGB-FKBYEOEOSA-N. The full InChI is InChI=1S/C26H29F3N4O6/c1-15(34)31-21-12-17-6-4-8-19(10-17)39-18-7-3-5-16(9-18)11-20(23(35)30-14-26(27,28)29)32-25(37)22(13-38-2)33-24(21)36/h3-10,20-22H,11-14H2,1-2H3,(H,30,35)(H,31,34)(H,32,37)(H,33,36)/t20-,21-,22-/m0/s1.
What are the key properties of (9S,12S,15S)-15-acetamido-12-(methoxymethyl)-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
(9S,12S,15S)-15-acetamido-12-(methoxymethyl)-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide has a molecular weight of 550.50 g/mol, XLogP of 2.20, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S,15S)-15-acetamido-12-(methoxymethyl)-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide is sourced from PubChem (CID 138550210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).