(4S,7R,10S,14S)-N-[2-(4-fluorophenoxy)ethyl]-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide

C36H42FN5O8 — CID 133077533

About (4S,7R,10S,14S)-N-[2-(4-fluorophenoxy)ethyl]-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide

(4S,7R,10S,14S)-N-[2-(4-fluorophenoxy)ethyl]-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide (PubChem CID 133077533) has the molecular formula C36H42FN5O8 and a molecular weight of 691.76 g/mol. Its IUPAC name is (4S,7R,10S,14S)-N-[2-(4-fluorophenoxy)ethyl]-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide.

Molecular Properties

• Compound Name: (4S,7R,10S,14S)-N-[2-(4-fluorophenoxy)ethyl]-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
• PubChem CID: 133077533
• Molecular Formula: C36H42FN5O8
• Molecular Weight: 691.76 g/mol
• Exact Mass: 691.30
• IUPAC Name: (4S,7R,10S,14S)-N-[2-(4-fluorophenoxy)ethyl]-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
• SMILES: CC(C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[C@@H](C(=O)NCCOc2ccc(F)cc2)NC(=O)c2ccccc2OC[C@H](C)NC1=O
• InChI: InChI=1S/C36H42FN5O8/c1-21(2)32-36(48)39-22(3)20-50-30-7-5-4-6-27(30)33(45)41-29(34(46)38-16-17-49-26-14-10-24(37)11-15-26)19-31(44)40-28(35(47)42-32)18-23-8-12-25(43)13-9-23/h4-15,21-22,28-29,32,43H,16-20H2,1-3H3,(H,38,46)(H,39,48)(H,40,44)(H,41,45)(H,42,47)/t22-,28-,29-,32+/m0/s1
• InChIKey: QOHXBVUAFRFHCH-KNCQYWRWSA-N
• XLogP: 1.98
• TPSA: 184.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.76
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7R,10S,14S)-N-[2-(4-fluorophenoxy)ethyl]-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

The IUPAC name of (4S,7R,10S,14S)-N-[2-(4-fluorophenoxy)ethyl]-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide (CID 133077533) is (4S,7R,10S,14S)-N-[2-(4-fluorophenoxy)ethyl]-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide.

What is the SMILES notation for (4S,7R,10S,14S)-N-[2-(4-fluorophenoxy)ethyl]-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

The canonical SMILES for (4S,7R,10S,14S)-N-[2-(4-fluorophenoxy)ethyl]-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide is CC(C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[C@@H](C(=O)NCCOc2ccc(F)cc2)NC(=O)c2ccccc2OC[C@H](C)NC1=O.

What is the InChIKey of (4S,7R,10S,14S)-N-[2-(4-fluorophenoxy)ethyl]-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

The InChIKey is QOHXBVUAFRFHCH-KNCQYWRWSA-N. The full InChI is InChI=1S/C36H42FN5O8/c1-21(2)32-36(48)39-22(3)20-50-30-7-5-4-6-27(30)33(45)41-29(34(46)38-16-17-49-26-14-10-24(37)11-15-26)19-31(44)40-28(35(47)42-32)18-23-8-12-25(43)13-9-23/h4-15,21-22,28-29,32,43H,16-20H2,1-3H3,(H,38,46)(H,39,48)(H,40,44)(H,41,45)(H,42,47)/t22-,28-,29-,32+/m0/s1.

What are the key properties of (4S,7R,10S,14S)-N-[2-(4-fluorophenoxy)ethyl]-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

(4S,7R,10S,14S)-N-[2-(4-fluorophenoxy)ethyl]-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide has a molecular weight of 691.76 g/mol, XLogP of 1.98, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,10S,14S)-N-[2-(4-fluorophenoxy)ethyl]-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide is sourced from PubChem (CID 133077533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).