(4R,7R,10R)-15-(1,3-benzothiazole-6-carbonyl)-10-benzyl-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone

C33H37N7O6S — CID 137335887

About (4R,7R,10R)-15-(1,3-benzothiazole-6-carbonyl)-10-benzyl-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone

(4R,7R,10R)-15-(1,3-benzothiazole-6-carbonyl)-10-benzyl-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone (PubChem CID 137335887) has the molecular formula C33H37N7O6S and a molecular weight of 659.77 g/mol. Its IUPAC name is (4R,7R,10R)-15-(1,3-benzothiazole-6-carbonyl)-10-benzyl-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (4R,7R,10R)-15-(1,3-benzothiazole-6-carbonyl)-10-benzyl-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
• PubChem CID: 137335887
• Molecular Formula: C33H37N7O6S
• Molecular Weight: 659.77 g/mol
• Exact Mass: 659.25
• IUPAC Name: (4R,7R,10R)-15-(1,3-benzothiazole-6-carbonyl)-10-benzyl-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone
• SMILES: CC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)c2cc(on2)CN(C(=O)c2ccc3ncsc3c2)CCNC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C33H37N7O6S/c1-19(2)13-25-31(43)38-26(14-21-7-5-4-6-8-21)30(42)34-11-12-40(33(45)22-9-10-24-28(15-22)47-18-35-24)17-23-16-27(39-46-23)32(44)36-20(3)29(41)37-25/h4-10,15-16,18-20,25-26H,11-14,17H2,1-3H3,(H,34,42)(H,36,44)(H,37,41)(H,38,43)/t20-,25-,26-/m1/s1
• InChIKey: YQVWUGUCJPVLLV-LIKDZFNVSA-N
• XLogP: 2.43
• TPSA: 175.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.77
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R,7R,10R)-15-(1,3-benzothiazole-6-carbonyl)-10-benzyl-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone?

The IUPAC name of (4R,7R,10R)-15-(1,3-benzothiazole-6-carbonyl)-10-benzyl-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone (CID 137335887) is (4R,7R,10R)-15-(1,3-benzothiazole-6-carbonyl)-10-benzyl-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone.

What is the SMILES notation for (4R,7R,10R)-15-(1,3-benzothiazole-6-carbonyl)-10-benzyl-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone?

The canonical SMILES for (4R,7R,10R)-15-(1,3-benzothiazole-6-carbonyl)-10-benzyl-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone is CC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)c2cc(on2)CN(C(=O)c2ccc3ncsc3c2)CCNC(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (4R,7R,10R)-15-(1,3-benzothiazole-6-carbonyl)-10-benzyl-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone?

The InChIKey is YQVWUGUCJPVLLV-LIKDZFNVSA-N. The full InChI is InChI=1S/C33H37N7O6S/c1-19(2)13-25-31(43)38-26(14-21-7-5-4-6-8-21)30(42)34-11-12-40(33(45)22-9-10-24-28(15-22)47-18-35-24)17-23-16-27(39-46-23)32(44)36-20(3)29(41)37-25/h4-10,15-16,18-20,25-26H,11-14,17H2,1-3H3,(H,34,42)(H,36,44)(H,37,41)(H,38,43)/t20-,25-,26-/m1/s1.

What are the key properties of (4R,7R,10R)-15-(1,3-benzothiazole-6-carbonyl)-10-benzyl-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone?

(4R,7R,10R)-15-(1,3-benzothiazole-6-carbonyl)-10-benzyl-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone has a molecular weight of 659.77 g/mol, XLogP of 2.43, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R,10R)-15-(1,3-benzothiazole-6-carbonyl)-10-benzyl-4-methyl-7-(2-methylpropyl)-18-oxa-3,6,9,12,15,19-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11-tetrone is sourced from PubChem (CID 137335887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).