(4S,17S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-8,13-dimethyl-4-(2-methylpropyl)-6,9,14,19-tetraoxo-2-oxa-5,8,13,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxamide

C38H55N5O8 — CID 133073944

About (4S,17S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-8,13-dimethyl-4-(2-methylpropyl)-6,9,14,19-tetraoxo-2-oxa-5,8,13,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxamide

(4S,17S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-8,13-dimethyl-4-(2-methylpropyl)-6,9,14,19-tetraoxo-2-oxa-5,8,13,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxamide (PubChem CID 133073944) has the molecular formula C38H55N5O8 and a molecular weight of 709.89 g/mol. Its IUPAC name is (4S,17S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-8,13-dimethyl-4-(2-methylpropyl)-6,9,14,19-tetraoxo-2-oxa-5,8,13,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxamide.

Molecular Properties

• Compound Name: (4S,17S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-8,13-dimethyl-4-(2-methylpropyl)-6,9,14,19-tetraoxo-2-oxa-5,8,13,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxamide
• PubChem CID: 133073944
• Molecular Formula: C38H55N5O8
• Molecular Weight: 709.89 g/mol
• Exact Mass: 709.41
• IUPAC Name: (4S,17S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-8,13-dimethyl-4-(2-methylpropyl)-6,9,14,19-tetraoxo-2-oxa-5,8,13,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxamide
• SMILES: CCOc1ccc(CCCNC(=O)[C@@H]2CCC(=O)N(C)CCCC(=O)N(C)CC(=O)N[C@@H](CC(C)C)COc3ccccc3C(=O)N2)cc1OC
• InChI: InChI=1S/C38H55N5O8/c1-7-50-32-18-16-27(23-33(32)49-6)12-10-20-39-38(48)30-17-19-36(46)42(4)21-11-15-35(45)43(5)24-34(44)40-28(22-26(2)3)25-51-31-14-9-8-13-29(31)37(47)41-30/h8-9,13-14,16,18,23,26,28,30H,7,10-12,15,17,19-22,24-25H2,1-6H3,(H,39,48)(H,40,44)(H,41,47)/t28-,30-/m0/s1
• InChIKey: GXBPQNJNNRYGBN-JDXGNMNLSA-N
• XLogP: 3.34
• TPSA: 155.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.89
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
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,17S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-8,13-dimethyl-4-(2-methylpropyl)-6,9,14,19-tetraoxo-2-oxa-5,8,13,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxamide?

The IUPAC name of (4S,17S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-8,13-dimethyl-4-(2-methylpropyl)-6,9,14,19-tetraoxo-2-oxa-5,8,13,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxamide (CID 133073944) is (4S,17S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-8,13-dimethyl-4-(2-methylpropyl)-6,9,14,19-tetraoxo-2-oxa-5,8,13,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxamide.

What is the SMILES notation for (4S,17S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-8,13-dimethyl-4-(2-methylpropyl)-6,9,14,19-tetraoxo-2-oxa-5,8,13,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxamide?

The canonical SMILES for (4S,17S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-8,13-dimethyl-4-(2-methylpropyl)-6,9,14,19-tetraoxo-2-oxa-5,8,13,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxamide is CCOc1ccc(CCCNC(=O)[C@@H]2CCC(=O)N(C)CCCC(=O)N(C)CC(=O)N[C@@H](CC(C)C)COc3ccccc3C(=O)N2)cc1OC.

What is the InChIKey of (4S,17S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-8,13-dimethyl-4-(2-methylpropyl)-6,9,14,19-tetraoxo-2-oxa-5,8,13,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxamide?

The InChIKey is GXBPQNJNNRYGBN-JDXGNMNLSA-N. The full InChI is InChI=1S/C38H55N5O8/c1-7-50-32-18-16-27(23-33(32)49-6)12-10-20-39-38(48)30-17-19-36(46)42(4)21-11-15-35(45)43(5)24-34(44)40-28(22-26(2)3)25-51-31-14-9-8-13-29(31)37(47)41-30/h8-9,13-14,16,18,23,26,28,30H,7,10-12,15,17,19-22,24-25H2,1-6H3,(H,39,48)(H,40,44)(H,41,47)/t28-,30-/m0/s1.

What are the key properties of (4S,17S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-8,13-dimethyl-4-(2-methylpropyl)-6,9,14,19-tetraoxo-2-oxa-5,8,13,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxamide?

(4S,17S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-8,13-dimethyl-4-(2-methylpropyl)-6,9,14,19-tetraoxo-2-oxa-5,8,13,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxamide has a molecular weight of 709.89 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,17S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-8,13-dimethyl-4-(2-methylpropyl)-6,9,14,19-tetraoxo-2-oxa-5,8,13,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxamide is sourced from PubChem (CID 133073944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).