2-[3-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-1,3-benzoxazole-5-carboxylic acid

C67H110N12O15 — CID 123741639

About 2-[3-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-1,3-benzoxazole-5-carboxylic acid

2-[3-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-1,3-benzoxazole-5-carboxylic acid (PubChem CID 123741639) has the molecular formula C67H110N12O15 and a molecular weight of 1323.69 g/mol. Its IUPAC name is 2-[3-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-1,3-benzoxazole-5-carboxylic acid
• PubChem CID: 123741639
• Molecular Formula: C67H110N12O15
• Molecular Weight: 1323.69 g/mol
• Exact Mass: 1322.82
• IUPAC Name: 2-[3-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-1,3-benzoxazole-5-carboxylic acid
• SMILES: CCC1NC(=O)C(C(O)C(C)Cc2nc3cc(C(=O)O)ccc3o2)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C67H110N12O15/c1-24-44-62(87)73(17)33-52(80)74(18)46(27-34(2)3)59(84)72-53(38(10)11)65(90)75(19)47(28-35(4)5)58(83)68-41(15)57(82)69-42(16)61(86)76(20)48(29-36(6)7)63(88)77(21)49(30-37(8)9)64(89)78(22)54(39(12)13)66(91)79(23)55(60(85)71-44)56(81)40(14)31-51-70-45-32-43(67(92)93)25-26-50(45)94-51/h25-26,32,34-42,44,46-49,53-56,81H,24,27-31,33H2,1-23H3,(H,68,83)(H,69,82)(H,71,85)(H,72,84)(H,92,93)
• InChIKey: MEDUWNPECRRCKH-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 342.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1323.69
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-1,3-benzoxazole-5-carboxylic acid?

The IUPAC name of 2-[3-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-1,3-benzoxazole-5-carboxylic acid (CID 123741639) is 2-[3-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-1,3-benzoxazole-5-carboxylic acid.

What is the SMILES notation for 2-[3-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-1,3-benzoxazole-5-carboxylic acid?

The canonical SMILES for 2-[3-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-1,3-benzoxazole-5-carboxylic acid is CCC1NC(=O)C(C(O)C(C)Cc2nc3cc(C(=O)O)ccc3o2)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of 2-[3-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-1,3-benzoxazole-5-carboxylic acid?

The InChIKey is MEDUWNPECRRCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H110N12O15/c1-24-44-62(87)73(17)33-52(80)74(18)46(27-34(2)3)59(84)72-53(38(10)11)65(90)75(19)47(28-35(4)5)58(83)68-41(15)57(82)69-42(16)61(86)76(20)48(29-36(6)7)63(88)77(21)49(30-37(8)9)64(89)78(22)54(39(12)13)66(91)79(23)55(60(85)71-44)56(81)40(14)31-51-70-45-32-43(67(92)93)25-26-50(45)94-51/h25-26,32,34-42,44,46-49,53-56,81H,24,27-31,33H2,1-23H3,(H,68,83)(H,69,82)(H,71,85)(H,72,84)(H,92,93).

What are the key properties of 2-[3-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-1,3-benzoxazole-5-carboxylic acid?

2-[3-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 1323.69 g/mol, XLogP of 3.38, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-hydroxy-2-methylpropyl]-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 123741639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).