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

C31H41FN4O6 — CID 133074742

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

(4S,7S,11S)-7-[(2S)-butan-2-yl]-N-[2-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133074742) has the molecular formula C31H41FN4O6 and a molecular weight of 584.69 g/mol. Its IUPAC name is (4S,7S,11S)-7-[(2S)-butan-2-yl]-N-[2-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-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: (4S,7S,11S)-7-[(2S)-butan-2-yl]-N-[2-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• PubChem CID: 133074742
• Molecular Formula: C31H41FN4O6
• Molecular Weight: 584.69 g/mol
• Exact Mass: 584.30
• IUPAC Name: (4S,7S,11S)-7-[(2S)-butan-2-yl]-N-[2-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCOc2ccc(F)cc2)NC(=O)c2ccccc2OC[C@H](CC(C)C)NC1=O
• InChI: InChI=1S/C31H41FN4O6/c1-5-20(4)28-31(40)34-22(16-19(2)3)18-42-26-9-7-6-8-24(26)29(38)35-25(17-27(37)36-28)30(39)33-14-15-41-23-12-10-21(32)11-13-23/h6-13,19-20,22,25,28H,5,14-18H2,1-4H3,(H,33,39)(H,34,40)(H,35,38)(H,36,37)/t20-,22-,25-,28-/m0/s1
• InChIKey: DYRFVFIQBRRARM-RZVQSFSYSA-N
• XLogP: 2.96
• TPSA: 134.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.69
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
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 (4S,7S,11S)-7-[(2S)-butan-2-yl]-N-[2-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-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 (4S,7S,11S)-7-[(2S)-butan-2-yl]-N-[2-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133074742) is (4S,7S,11S)-7-[(2S)-butan-2-yl]-N-[2-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-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 (4S,7S,11S)-7-[(2S)-butan-2-yl]-N-[2-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-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 (4S,7S,11S)-7-[(2S)-butan-2-yl]-N-[2-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCOc2ccc(F)cc2)NC(=O)c2ccccc2OC[C@H](CC(C)C)NC1=O.

What is the InChIKey of (4S,7S,11S)-7-[(2S)-butan-2-yl]-N-[2-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The InChIKey is DYRFVFIQBRRARM-RZVQSFSYSA-N. The full InChI is InChI=1S/C31H41FN4O6/c1-5-20(4)28-31(40)34-22(16-19(2)3)18-42-26-9-7-6-8-24(26)29(38)35-25(17-27(37)36-28)30(39)33-14-15-41-23-12-10-21(32)11-13-23/h6-13,19-20,22,25,28H,5,14-18H2,1-4H3,(H,33,39)(H,34,40)(H,35,38)(H,36,37)/t20-,22-,25-,28-/m0/s1.

What are the key properties of (4S,7S,11S)-7-[(2S)-butan-2-yl]-N-[2-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

(4S,7S,11S)-7-[(2S)-butan-2-yl]-N-[2-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-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 584.69 g/mol, XLogP of 2.96, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,11S)-7-[(2S)-butan-2-yl]-N-[2-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-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 133074742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).