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

C26H36N2O5 — CID 142456703

IUPAC4-[[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
SMILESCC(C)C(NC(=O)CCC(=O)O)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3
InChIInChI=1S/C26H36N2O5/c1-16(2)24(27-22(29)9-10-23(30)31)25(32)33-18-8-7-17-14-21-19-6-4-5-11-26(19,20(17)15-18)12-13-28(21)3/h7-8,15-16,19,21,24H,4-6,9-14H2,1-3H3,(H,27,29)(H,30,31)/t19-,21+,24?,26+/m0/s1
InChIKeyKUZKMZMDNWTQIM-TXEANHAGSA-N
MW456.58 g/mol
LogP3.29
Rot. Bonds7

About 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

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 (PubChem CID 142456703) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID142456703
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Name4-[[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
SMILESCC(C)C(NC(=O)CCC(=O)O)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3
InChIInChI=1S/C26H36N2O5/c1-16(2)24(27-22(29)9-10-23(30)31)25(32)33-18-8-7-17-14-21-19-6-4-5-11-26(19,20(17)15-18)12-13-28(21)3/h7-8,15-16,19,21,24H,4-6,9-14H2,1-3H3,(H,27,29)(H,30,31)/t19-,21+,24?,26+/m0/s1
InChIKeyKUZKMZMDNWTQIM-TXEANHAGSA-N
XLogP3.29
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-ethylcarbamate
CID 44427177
(17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl) N-ethylcarbamate
CID 44427175
[17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-ethylcarbamate
CID 44427182
10-{[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-trien-4-yl]oxy}-10-oxodecanoic acid
CID 11677662
10-{[(1R,9R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-trien-4-yl]oxy}-10-oxodecanoic acid
CID 44406696
2,9-Dimethyldecanedioic Acid 10-((-)-N-Cyclobutylmethylmorphinan-3-yl)Ester
CID 44597831
10-[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2,2,9,9-tetramethyl-10-oxodecanoic acid
CID 44597940
ethyl 2-[[(13S)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]oxycarbonylamino]acetate
CID 90673763
(2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]propanoic acid
CID 77106750
(2S)-2-[[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]amino]-4-methylpentanoic acid
CID 90255675
Preparation of 17-methylmorphinan-3-yl (2-methoxyethyl)carbamate
CID 134486939
(2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid;sulfane;2,2,2-trifluoroacetic acid
CID 161195475

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NC(=O)CCC(=O)O)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3.
What is the InChIKey of 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?
The InChIKey is KUZKMZMDNWTQIM-TXEANHAGSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-16(2)24(27-22(29)9-10-23(30)31)25(32)33-18-8-7-17-14-21-19-6-4-5-11-26(19,20(17)15-18)12-13-28(21)3/h7-8,15-16,19,21,24H,4-6,9-14H2,1-3H3,(H,27,29)(H,30,31)/t19-,21+,24?,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 456.58 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142456703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).