(2S,6R,9S,15R)-9-benzyl-4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-13-(2-methoxyethyl)-15-(2-methylpropyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone

C39H50N6O7S — CID 135107739

About (2S,6R,9S,15R)-9-benzyl-4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-13-(2-methoxyethyl)-15-(2-methylpropyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone

(2S,6R,9S,15R)-9-benzyl-4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-13-(2-methoxyethyl)-15-(2-methylpropyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone (PubChem CID 135107739) has the molecular formula C39H50N6O7S and a molecular weight of 746.93 g/mol. Its IUPAC name is (2S,6R,9S,15R)-9-benzyl-4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-13-(2-methoxyethyl)-15-(2-methylpropyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone.

Molecular Properties

• Compound Name: (2S,6R,9S,15R)-9-benzyl-4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-13-(2-methoxyethyl)-15-(2-methylpropyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone
• PubChem CID: 135107739
• Molecular Formula: C39H50N6O7S
• Molecular Weight: 746.93 g/mol
• Exact Mass: 746.35
• IUPAC Name: (2S,6R,9S,15R)-9-benzyl-4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-13-(2-methoxyethyl)-15-(2-methylpropyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone
• SMILES: CCc1nc(C)c(C(=O)N2C[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)CN(CCOC)C(=O)[C@@H](CC(C)C)NC(=O)COc4cccc(c4)[C@H]3C2)s1
• InChI: InChI=1S/C39H50N6O7S/c1-6-35-40-25(4)36(53-35)39(50)45-20-29-27-13-10-14-28(19-27)52-23-34(47)42-31(17-24(2)3)38(49)44(15-16-51-5)22-33(46)41-30(37(48)43-32(29)21-45)18-26-11-8-7-9-12-26/h7-14,19,24,29-32H,6,15-18,20-23H2,1-5H3,(H,41,46)(H,42,47)(H,43,48)/t29-,30+,31-,32+/m1/s1
• InChIKey: SEJYOLFHYDEXTI-IQLXHWPESA-N
• XLogP: 2.86
• TPSA: 159.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.93
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,6R,9S,15R)-9-benzyl-4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-13-(2-methoxyethyl)-15-(2-methylpropyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone?

The IUPAC name of (2S,6R,9S,15R)-9-benzyl-4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-13-(2-methoxyethyl)-15-(2-methylpropyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone (CID 135107739) is (2S,6R,9S,15R)-9-benzyl-4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-13-(2-methoxyethyl)-15-(2-methylpropyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone.

What is the SMILES notation for (2S,6R,9S,15R)-9-benzyl-4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-13-(2-methoxyethyl)-15-(2-methylpropyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone?

The canonical SMILES for (2S,6R,9S,15R)-9-benzyl-4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-13-(2-methoxyethyl)-15-(2-methylpropyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone is CCc1nc(C)c(C(=O)N2C[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)CN(CCOC)C(=O)[C@@H](CC(C)C)NC(=O)COc4cccc(c4)[C@H]3C2)s1.

What is the InChIKey of (2S,6R,9S,15R)-9-benzyl-4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-13-(2-methoxyethyl)-15-(2-methylpropyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone?

The InChIKey is SEJYOLFHYDEXTI-IQLXHWPESA-N. The full InChI is InChI=1S/C39H50N6O7S/c1-6-35-40-25(4)36(53-35)39(50)45-20-29-27-13-10-14-28(19-27)52-23-34(47)42-31(17-24(2)3)38(49)44(15-16-51-5)22-33(46)41-30(37(48)43-32(29)21-45)18-26-11-8-7-9-12-26/h7-14,19,24,29-32H,6,15-18,20-23H2,1-5H3,(H,41,46)(H,42,47)(H,43,48)/t29-,30+,31-,32+/m1/s1.

What are the key properties of (2S,6R,9S,15R)-9-benzyl-4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-13-(2-methoxyethyl)-15-(2-methylpropyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone?

(2S,6R,9S,15R)-9-benzyl-4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-13-(2-methoxyethyl)-15-(2-methylpropyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone has a molecular weight of 746.93 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R,9S,15R)-9-benzyl-4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-13-(2-methoxyethyl)-15-(2-methylpropyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone is sourced from PubChem (CID 135107739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).