(7S,11S)-N-(2-ethoxyethyl)-5,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C21H30N4O6 — CID 133076680

About (7S,11S)-N-(2-ethoxyethyl)-5,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(7S,11S)-N-(2-ethoxyethyl)-5,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133076680) has the molecular formula C21H30N4O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is (7S,11S)-N-(2-ethoxyethyl)-5,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

Molecular Properties

• Compound Name: (7S,11S)-N-(2-ethoxyethyl)-5,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• PubChem CID: 133076680
• Molecular Formula: C21H30N4O6
• Molecular Weight: 434.49 g/mol
• Exact Mass: 434.22
• IUPAC Name: (7S,11S)-N-(2-ethoxyethyl)-5,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• SMILES: CCOCCNC(=O)[C@@H]1CC(=O)N[C@@H](C)C(=O)N(C)CCOc2ccccc2C(=O)N1
• InChI: InChI=1S/C21H30N4O6/c1-4-30-11-9-22-20(28)16-13-18(26)23-14(2)21(29)25(3)10-12-31-17-8-6-5-7-15(17)19(27)24-16/h5-8,14,16H,4,9-13H2,1-3H3,(H,22,28)(H,23,26)(H,24,27)/t14-,16-/m0/s1
• InChIKey: GAPSYWYUZGBQKT-HOCLYGCPSA-N
• XLogP: -0.32
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.49
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-N-(2-ethoxyethyl)-5,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The IUPAC name of (7S,11S)-N-(2-ethoxyethyl)-5,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133076680) is (7S,11S)-N-(2-ethoxyethyl)-5,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

What is the SMILES notation for (7S,11S)-N-(2-ethoxyethyl)-5,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The canonical SMILES for (7S,11S)-N-(2-ethoxyethyl)-5,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is CCOCCNC(=O)[C@@H]1CC(=O)N[C@@H](C)C(=O)N(C)CCOc2ccccc2C(=O)N1.

What is the InChIKey of (7S,11S)-N-(2-ethoxyethyl)-5,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The InChIKey is GAPSYWYUZGBQKT-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H30N4O6/c1-4-30-11-9-22-20(28)16-13-18(26)23-14(2)21(29)25(3)10-12-31-17-8-6-5-7-15(17)19(27)24-16/h5-8,14,16H,4,9-13H2,1-3H3,(H,22,28)(H,23,26)(H,24,27)/t14-,16-/m0/s1.

What are the key properties of (7S,11S)-N-(2-ethoxyethyl)-5,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

(7S,11S)-N-(2-ethoxyethyl)-5,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide has a molecular weight of 434.49 g/mol, XLogP of -0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,11S)-N-(2-ethoxyethyl)-5,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 133076680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).