(7S,11S)-N-[2-(4-methoxyphenoxy)ethyl]-5,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C26H32N4O7 — CID 133076409

About (7S,11S)-N-[2-(4-methoxyphenoxy)ethyl]-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-(4-methoxyphenoxy)ethyl]-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 133076409) has the molecular formula C26H32N4O7 and a molecular weight of 512.56 g/mol. Its IUPAC name is (7S,11S)-N-[2-(4-methoxyphenoxy)ethyl]-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-(4-methoxyphenoxy)ethyl]-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: 133076409
• Molecular Formula: C26H32N4O7
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.23
• IUPAC Name: (7S,11S)-N-[2-(4-methoxyphenoxy)ethyl]-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: COc1ccc(OCCNC(=O)[C@@H]2CC(=O)N[C@@H](C)C(=O)N(C)CCOc3ccccc3C(=O)N2)cc1
• InChI: InChI=1S/C26H32N4O7/c1-17-26(34)30(2)13-15-37-22-7-5-4-6-20(22)24(32)29-21(16-23(31)28-17)25(33)27-12-14-36-19-10-8-18(35-3)9-11-19/h4-11,17,21H,12-16H2,1-3H3,(H,27,33)(H,28,31)(H,29,32)/t17-,21-/m0/s1
• InChIKey: IEIUXBIWVXLQCO-UWJYYQICSA-N
• XLogP: 0.73
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(4-methoxyphenoxy)ethyl]-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-(4-methoxyphenoxy)ethyl]-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 133076409) is (7S,11S)-N-[2-(4-methoxyphenoxy)ethyl]-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-(4-methoxyphenoxy)ethyl]-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-(4-methoxyphenoxy)ethyl]-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 COc1ccc(OCCNC(=O)[C@@H]2CC(=O)N[C@@H](C)C(=O)N(C)CCOc3ccccc3C(=O)N2)cc1.

What is the InChIKey of (7S,11S)-N-[2-(4-methoxyphenoxy)ethyl]-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 IEIUXBIWVXLQCO-UWJYYQICSA-N. The full InChI is InChI=1S/C26H32N4O7/c1-17-26(34)30(2)13-15-37-22-7-5-4-6-20(22)24(32)29-21(16-23(31)28-17)25(33)27-12-14-36-19-10-8-18(35-3)9-11-19/h4-11,17,21H,12-16H2,1-3H3,(H,27,33)(H,28,31)(H,29,32)/t17-,21-/m0/s1.

What are the key properties of (7S,11S)-N-[2-(4-methoxyphenoxy)ethyl]-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-(4-methoxyphenoxy)ethyl]-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 512.56 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,11S)-N-[2-(4-methoxyphenoxy)ethyl]-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 133076409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).