bis(2-amino-3-methylbutanoic acid);carbamic acid;bis((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol);2,2,2-trifluoroacetic acid

C48H71F3N6O16 — CID 173024638

IUPACbis(2-amino-3-methylbutanoic acid);carbamic acid;bis((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol);2,2,2-trifluoroacetic acid
SMILESCC(C)C(N)C(=O)O.CC(C)C(N)C(=O)O.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2.NC(=O)O.NC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/2C17H21NO3.2C5H11NO2.C2HF3O2.2CH3NO2/c2*1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17;2*1-3(2)4(6)5(7)8;3-2(4,5)1(6)7;2*2-1(3)4/h2*3-6,12,14,19H,7-10H2,1-2H3;2*3-4H,6H2,1-2H3,(H,7,8);(H,6,7);2*2H2,(H,3,4)/t2*12-,14-,17-;;;;;/m00...../s1
InChIKeyHMFMXEMFOBVWFU-IUPZPTORSA-N
MW1045.12 g/mol
LogP3.69
Rot. Bonds6

About bis(2-amino-3-methylbutanoic acid);carbamic acid;bis((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol);2,2,2-trifluoroacetic acid

bis(2-amino-3-methylbutanoic acid);carbamic acid;bis((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol);2,2,2-trifluoroacetic acid (PubChem CID 173024638) has the molecular formula C48H71F3N6O16 and a molecular weight of 1045.12 g/mol. Its IUPAC name is bis(2-amino-3-methylbutanoic acid);carbamic acid;bis((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol);2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebis(2-amino-3-methylbutanoic acid);carbamic acid;bis((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol);2,2,2-trifluoroacetic acid
PubChem CID173024638
Molecular FormulaC48H71F3N6O16
Molecular Weight1045.12 g/mol
Exact Mass1044.49
IUPAC Namebis(2-amino-3-methylbutanoic acid);carbamic acid;bis((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol);2,2,2-trifluoroacetic acid
SMILESCC(C)C(N)C(=O)O.CC(C)C(N)C(=O)O.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2.NC(=O)O.NC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/2C17H21NO3.2C5H11NO2.C2HF3O2.2CH3NO2/c2*1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17;2*1-3(2)4(6)5(7)8;3-2(4,5)1(6)7;2*2-1(3)4/h2*3-6,12,14,19H,7-10H2,1-2H3;2*3-4H,6H2,1-2H3,(H,7,8);(H,6,7);2*2H2,(H,3,4)/t2*12-,14-,17-;;;;;/m00...../s1
InChIKeyHMFMXEMFOBVWFU-IUPZPTORSA-N
XLogP3.69
TPSA374.44 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.12
LogP ≤ 53.69
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze bis(2-amino-3-methylbutanoic acid);carbamic acid;bis((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol);2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;2-methylpropanoic acid
CID 68657756
9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 3449
(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
CID 51051784
hydron;9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;bromide
CID 72682946
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-amino-3-methylbutanoate
CID 70368425
(1S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;(1S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-one
CID 90976945
2-[[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]methyl]-3,3-dimethylbutanoic acid
CID 69415824
1-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]ethanone
CID 71209954
(1S,12S,14R)-4-methyl-9-pentan-3-yloxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 175555782
2-[[4-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 70368510
(2S)-7-[[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-4,7-dioxo-2-propan-2-ylheptanoic acid
CID 58235459
(12R,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-amine
CID 173120379

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-3-methylbutanoic acid);carbamic acid;bis((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol);2,2,2-trifluoroacetic acid?
The IUPAC name of bis(2-amino-3-methylbutanoic acid);carbamic acid;bis((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol);2,2,2-trifluoroacetic acid (CID 173024638) is bis(2-amino-3-methylbutanoic acid);carbamic acid;bis((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol);2,2,2-trifluoroacetic acid.
What is the SMILES notation for bis(2-amino-3-methylbutanoic acid);carbamic acid;bis((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol);2,2,2-trifluoroacetic acid?
The canonical SMILES for bis(2-amino-3-methylbutanoic acid);carbamic acid;bis((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol);2,2,2-trifluoroacetic acid is CC(C)C(N)C(=O)O.CC(C)C(N)C(=O)O.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2.NC(=O)O.NC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of bis(2-amino-3-methylbutanoic acid);carbamic acid;bis((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol);2,2,2-trifluoroacetic acid?
The InChIKey is HMFMXEMFOBVWFU-IUPZPTORSA-N. The full InChI is InChI=1S/2C17H21NO3.2C5H11NO2.C2HF3O2.2CH3NO2/c2*1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17;2*1-3(2)4(6)5(7)8;3-2(4,5)1(6)7;2*2-1(3)4/h2*3-6,12,14,19H,7-10H2,1-2H3;2*3-4H,6H2,1-2H3,(H,7,8);(H,6,7);2*2H2,(H,3,4)/t2*12-,14-,17-;;;;;/m00...../s1.
What are the key properties of bis(2-amino-3-methylbutanoic acid);carbamic acid;bis((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol);2,2,2-trifluoroacetic acid?
bis(2-amino-3-methylbutanoic acid);carbamic acid;bis((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol);2,2,2-trifluoroacetic acid has a molecular weight of 1045.12 g/mol, XLogP of 3.69, 6 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-3-methylbutanoic acid);carbamic acid;bis((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol);2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173024638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).