[(1S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxycarbonyloxymethyl 2-acetamido-3-methylbutanoate

C26H36N2O6 — CID 142456795

IUPAC[(1S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxycarbonyloxymethyl 2-acetamido-3-methylbutanoate
SMILESCC(=O)NC(C(=O)OCOC(=O)Oc1ccc2c(c1)[C@]13CCCC[C@@H]1C(C2)N(C)CC3)C(C)C
InChIInChI=1S/C26H36N2O6/c1-16(2)23(27-17(3)29)24(30)32-15-33-25(31)34-19-9-8-18-13-22-20-7-5-6-10-26(20,21(18)14-19)11-12-28(22)4/h8-9,14,16,20,22-23H,5-7,10-13,15H2,1-4H3,(H,27,29)/t20-,22?,23?,26+/m1/s1
InChIKeyFOVZVKQIALPBGC-WTIXNQEISA-N
MW472.58 g/mol
LogP3.55
Rot. Bonds6

About [(1S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxycarbonyloxymethyl 2-acetamido-3-methylbutanoate

[(1S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxycarbonyloxymethyl 2-acetamido-3-methylbutanoate (PubChem CID 142456795) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is [(1S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxycarbonyloxymethyl 2-acetamido-3-methylbutanoate.

Molecular Properties

Compound Name[(1S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxycarbonyloxymethyl 2-acetamido-3-methylbutanoate
PubChem CID142456795
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Name[(1S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxycarbonyloxymethyl 2-acetamido-3-methylbutanoate
SMILESCC(=O)NC(C(=O)OCOC(=O)Oc1ccc2c(c1)[C@]13CCCC[C@@H]1C(C2)N(C)CC3)C(C)C
InChIInChI=1S/C26H36N2O6/c1-16(2)23(27-17(3)29)24(30)32-15-33-25(31)34-19-9-8-18-13-22-20-7-5-6-10-26(20,21(18)14-19)11-12-28(22)4/h8-9,14,16,20,22-23H,5-7,10-13,15H2,1-4H3,(H,27,29)/t20-,22?,23?,26+/m1/s1
InChIKeyFOVZVKQIALPBGC-WTIXNQEISA-N
XLogP3.55
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [(1S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxycarbonyloxymethyl 2-acetamido-3-methylbutanoate with MolForge

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Related Compounds

[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (2S,3S)-2-acetamido-3-methylpentanoate
CID 177367017
4-[[3-methyl-1-[[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 142456703
(17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl) 2-amino-3-methylbutanoate
CID 142456658
chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane
CID 142456661
(1R,9R,10S)-17-methyl-4-propan-2-yloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15978502
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1S,10R)-4-(1,1-dideuterioethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 88572586
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
(1R,9R,10R)-4-(cyclopropylmethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 24848690
CID 156874487
CID 156874487
[(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate
CID 23307209

Frequently Asked Questions

What is the IUPAC name of [(1S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxycarbonyloxymethyl 2-acetamido-3-methylbutanoate?
The IUPAC name of [(1S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxycarbonyloxymethyl 2-acetamido-3-methylbutanoate (CID 142456795) is [(1S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxycarbonyloxymethyl 2-acetamido-3-methylbutanoate.
What is the SMILES notation for [(1S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxycarbonyloxymethyl 2-acetamido-3-methylbutanoate?
The canonical SMILES for [(1S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxycarbonyloxymethyl 2-acetamido-3-methylbutanoate is CC(=O)NC(C(=O)OCOC(=O)Oc1ccc2c(c1)[C@]13CCCC[C@@H]1C(C2)N(C)CC3)C(C)C.
What is the InChIKey of [(1S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxycarbonyloxymethyl 2-acetamido-3-methylbutanoate?
The InChIKey is FOVZVKQIALPBGC-WTIXNQEISA-N. The full InChI is InChI=1S/C26H36N2O6/c1-16(2)23(27-17(3)29)24(30)32-15-33-25(31)34-19-9-8-18-13-22-20-7-5-6-10-26(20,21(18)14-19)11-12-28(22)4/h8-9,14,16,20,22-23H,5-7,10-13,15H2,1-4H3,(H,27,29)/t20-,22?,23?,26+/m1/s1.
What are the key properties of [(1S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxycarbonyloxymethyl 2-acetamido-3-methylbutanoate?
[(1S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxycarbonyloxymethyl 2-acetamido-3-methylbutanoate has a molecular weight of 472.58 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxycarbonyloxymethyl 2-acetamido-3-methylbutanoate is sourced from PubChem (CID 142456795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).