(8S,11R,15S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide

C37H44FN5O7 — CID 133079957

About (8S,11R,15S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide

(8S,11R,15S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide (PubChem CID 133079957) has the molecular formula C37H44FN5O7 and a molecular weight of 689.79 g/mol. Its IUPAC name is (8S,11R,15S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide.

Molecular Properties

• Compound Name: (8S,11R,15S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
• PubChem CID: 133079957
• Molecular Formula: C37H44FN5O7
• Molecular Weight: 689.79 g/mol
• Exact Mass: 689.32
• IUPAC Name: (8S,11R,15S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
• SMILES: CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)NCCOc2ccc(F)cc2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C37H44FN5O7/c1-24(2)21-29-37(48)43-30(22-25-9-4-3-5-10-25)35(46)39-17-8-19-50-32-12-7-6-11-28(32)34(45)42-31(23-33(44)41-29)36(47)40-18-20-49-27-15-13-26(38)14-16-27/h3-7,9-16,24,29-31H,8,17-23H2,1-2H3,(H,39,46)(H,40,47)(H,41,44)(H,42,45)(H,43,48)/t29-,30+,31+/m1/s1
• InChIKey: LTUIPSWGVMLBPK-AYQJTBPPSA-N
• XLogP: 2.67
• TPSA: 163.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.79
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	5
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 (8S,11R,15S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide?

The IUPAC name of (8S,11R,15S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide (CID 133079957) is (8S,11R,15S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide.

What is the SMILES notation for (8S,11R,15S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide?

The canonical SMILES for (8S,11R,15S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide is CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)NCCOc2ccc(F)cc2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (8S,11R,15S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide?

The InChIKey is LTUIPSWGVMLBPK-AYQJTBPPSA-N. The full InChI is InChI=1S/C37H44FN5O7/c1-24(2)21-29-37(48)43-30(22-25-9-4-3-5-10-25)35(46)39-17-8-19-50-32-12-7-6-11-28(32)34(45)42-31(23-33(44)41-29)36(47)40-18-20-49-27-15-13-26(38)14-16-27/h3-7,9-16,24,29-31H,8,17-23H2,1-2H3,(H,39,46)(H,40,47)(H,41,44)(H,42,45)(H,43,48)/t29-,30+,31+/m1/s1.

What are the key properties of (8S,11R,15S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide?

(8S,11R,15S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide has a molecular weight of 689.79 g/mol, XLogP of 2.67, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,15S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide is sourced from PubChem (CID 133079957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).