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

C25H32N2O7 — CID 70368510

IUPAC2-[[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
SMILESCC(C)C(NC(=O)CCC(=O)Oc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2)C(=O)O
InChIInChI=1S/C25H32N2O7/c1-14(2)22(24(31)32)26-19(29)6-7-20(30)33-17-5-4-15-13-27(3)11-10-25-9-8-16(28)12-18(25)34-23(17)21(15)25/h4-5,8-9,14,16,18,22,28H,6-7,10-13H2,1-3H3,(H,26,29)(H,31,32)/t16-,18-,22?,25-/m0/s1
InChIKeyASPAYLKAMZHTRW-KDNKAMCASA-N
MW472.54 g/mol
LogP1.75
Rot. Bonds7

About 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

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 (PubChem CID 70368510) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID70368510
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Name2-[[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
SMILESCC(C)C(NC(=O)CCC(=O)Oc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2)C(=O)O
InChIInChI=1S/C25H32N2O7/c1-14(2)22(24(31)32)26-19(29)6-7-20(30)33-17-5-4-15-13-27(3)11-10-25-9-8-16(28)12-18(25)34-23(17)21(15)25/h4-5,8-9,14,16,18,22,28H,6-7,10-13H2,1-3H3,(H,26,29)(H,31,32)/t16-,18-,22?,25-/m0/s1
InChIKeyASPAYLKAMZHTRW-KDNKAMCASA-N
XLogP1.75
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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
(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
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
(14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl) adamantane-1-carboxylate
CID 85065779
3-[(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]-N-propan-2-ylpropanamide
CID 58645980
(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
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
(1S,12S,14R)-9-[(dimethylamino)methoxy]-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 69419597
(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
(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
[(1S,12S,14R)-4-ethyl-14-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl] N,N-dimethylcarbamate
CID 10291898

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NC(=O)CCC(=O)Oc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2)C(=O)O.
What is the InChIKey of 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?
The InChIKey is ASPAYLKAMZHTRW-KDNKAMCASA-N. The full InChI is InChI=1S/C25H32N2O7/c1-14(2)22(24(31)32)26-19(29)6-7-20(30)33-17-5-4-15-13-27(3)11-10-25-9-8-16(28)12-18(25)34-23(17)21(15)25/h4-5,8-9,14,16,18,22,28H,6-7,10-13H2,1-3H3,(H,26,29)(H,31,32)/t16-,18-,22?,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 472.54 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70368510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).