4-[4-[2-[[2-[(2R,3R)-3-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-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]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoic acid

C76H126N16O16 — CID 89425795

About 4-[4-[2-[[2-[(2R,3R)-3-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-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]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoic acid

4-[4-[2-[[2-[(2R,3R)-3-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-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]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 89425795) has the molecular formula C76H126N16O16 and a molecular weight of 1519.94 g/mol. Its IUPAC name is 4-[4-[2-[[2-[(2R,3R)-3-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-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]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[[2-[(2R,3R)-3-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-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]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoic acid
• PubChem CID: 89425795
• Molecular Formula: C76H126N16O16
• Molecular Weight: 1519.94 g/mol
• Exact Mass: 1518.95
• IUPAC Name: 4-[4-[2-[[2-[(2R,3R)-3-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-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]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoic acid
• SMILES: CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(C(=O)NCCN4CCN(C(=O)CCC(=O)O)CC4)cc3[nH]2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C76H126N16O16/c1-23-51-73(105)85(17)40-60(94)86(18)54(34-41(2)3)69(101)83-62(45(10)11)76(108)87(19)55(35-42(4)5)68(100)78-48(15)66(98)79-49(16)72(104)88(20)56(36-43(6)7)74(106)89(21)57(37-44(8)9)75(107)90(22)64(46(12)13)71(103)84-63(70(102)82-51)65(97)47(14)38-58-80-52-25-24-50(39-53(52)81-58)67(99)77-28-29-91-30-32-92(33-31-91)59(93)26-27-61(95)96/h24-25,39,41-49,51,54-57,62-65,97H,23,26-38,40H2,1-22H3,(H,77,99)(H,78,100)(H,79,98)(H,80,81)(H,82,102)(H,83,101)(H,84,103)(H,95,96)/t47-,48+,49-,51+,54+,55+,56+,57+,62+,63+,64+,65-/m1/s1
• InChIKey: HSYQLDCVWLVNHK-JGWBIOEBSA-N
• XLogP: 1.82
• TPSA: 406.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1519.94
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[2-[(2R,3R)-3-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-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]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[4-[2-[[2-[(2R,3R)-3-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-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]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoic acid (CID 89425795) is 4-[4-[2-[[2-[(2R,3R)-3-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-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]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[4-[2-[[2-[(2R,3R)-3-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-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]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[4-[2-[[2-[(2R,3R)-3-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-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]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoic acid is CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(C(=O)NCCN4CCN(C(=O)CCC(=O)O)CC4)cc3[nH]2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of 4-[4-[2-[[2-[(2R,3R)-3-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-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]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoic acid?

The InChIKey is HSYQLDCVWLVNHK-JGWBIOEBSA-N. The full InChI is InChI=1S/C76H126N16O16/c1-23-51-73(105)85(17)40-60(94)86(18)54(34-41(2)3)69(101)83-62(45(10)11)76(108)87(19)55(35-42(4)5)68(100)78-48(15)66(98)79-49(16)72(104)88(20)56(36-43(6)7)74(106)89(21)57(37-44(8)9)75(107)90(22)64(46(12)13)71(103)84-63(70(102)82-51)65(97)47(14)38-58-80-52-25-24-50(39-53(52)81-58)67(99)77-28-29-91-30-32-92(33-31-91)59(93)26-27-61(95)96/h24-25,39,41-49,51,54-57,62-65,97H,23,26-38,40H2,1-22H3,(H,77,99)(H,78,100)(H,79,98)(H,80,81)(H,82,102)(H,83,101)(H,84,103)(H,95,96)/t47-,48+,49-,51+,54+,55+,56+,57+,62+,63+,64+,65-/m1/s1.

What are the key properties of 4-[4-[2-[[2-[(2R,3R)-3-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-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]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoic acid?

4-[4-[2-[[2-[(2R,3R)-3-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-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]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 1519.94 g/mol, XLogP of 1.82, 22 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[2-[(2R,3R)-3-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-7,10,16,20,23,25,28,31-octamethyl-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]-3H-benzimidazole-5-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 89425795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).