(2S,5S,8S)-5-(7,7-dimethyl-6-oxooctyl)-14-methoxy-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C29H41N3O4 — CID 167569895

IUPAC(2S,5S,8S)-5-(7,7-dimethyl-6-oxooctyl)-14-methoxy-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCCCCC(=O)C(C)(C)C)NC(=O)[C@@H]1C3
InChIInChI=1S/C29H41N3O4/c1-17(2)14-23-26-20(19-13-12-18(36-6)15-22(19)30-26)16-24-27(34)31-21(28(35)32(23)24)10-8-7-9-11-25(33)29(3,4)5/h12-13,15,17,21,23-24,30H,7-11,14,16H2,1-6H3,(H,31,34)/t21-,23-,24-/m0/s1
InChIKeyFTPCXUZHHLSYPR-XWGVYQGASA-N
MW495.66 g/mol
LogP5.08
Rot. Bonds9

About (2S,5S,8S)-5-(7,7-dimethyl-6-oxooctyl)-14-methoxy-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2S,5S,8S)-5-(7,7-dimethyl-6-oxooctyl)-14-methoxy-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 167569895) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is (2S,5S,8S)-5-(7,7-dimethyl-6-oxooctyl)-14-methoxy-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(2S,5S,8S)-5-(7,7-dimethyl-6-oxooctyl)-14-methoxy-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID167569895
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Name(2S,5S,8S)-5-(7,7-dimethyl-6-oxooctyl)-14-methoxy-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCCCCC(=O)C(C)(C)C)NC(=O)[C@@H]1C3
InChIInChI=1S/C29H41N3O4/c1-17(2)14-23-26-20(19-13-12-18(36-6)15-22(19)30-26)16-24-27(34)31-21(28(35)32(23)24)10-8-7-9-11-25(33)29(3,4)5/h12-13,15,17,21,23-24,30H,7-11,14,16H2,1-6H3,(H,31,34)/t21-,23-,24-/m0/s1
InChIKeyFTPCXUZHHLSYPR-XWGVYQGASA-N
XLogP5.08
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S)-5-(7,7-dimethyl-6-oxooctyl)-14-methoxy-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (2S,5S,8S)-5-(7,7-dimethyl-6-oxooctyl)-14-methoxy-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 167569895) is (2S,5S,8S)-5-(7,7-dimethyl-6-oxooctyl)-14-methoxy-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (2S,5S,8S)-5-(7,7-dimethyl-6-oxooctyl)-14-methoxy-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (2S,5S,8S)-5-(7,7-dimethyl-6-oxooctyl)-14-methoxy-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCCCCC(=O)C(C)(C)C)NC(=O)[C@@H]1C3.
What is the InChIKey of (2S,5S,8S)-5-(7,7-dimethyl-6-oxooctyl)-14-methoxy-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is FTPCXUZHHLSYPR-XWGVYQGASA-N. The full InChI is InChI=1S/C29H41N3O4/c1-17(2)14-23-26-20(19-13-12-18(36-6)15-22(19)30-26)16-24-27(34)31-21(28(35)32(23)24)10-8-7-9-11-25(33)29(3,4)5/h12-13,15,17,21,23-24,30H,7-11,14,16H2,1-6H3,(H,31,34)/t21-,23-,24-/m0/s1.
What are the key properties of (2S,5S,8S)-5-(7,7-dimethyl-6-oxooctyl)-14-methoxy-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2S,5S,8S)-5-(7,7-dimethyl-6-oxooctyl)-14-methoxy-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 495.66 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S)-5-(7,7-dimethyl-6-oxooctyl)-14-methoxy-2-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 167569895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).