4-[2-[2-[2-[[2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
C80H132N12O18 — CID 159820861
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[2-[2-[2-[[2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
SMILESCC[C@@H]1CC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(C(=O)NCCOCCOCCNC(=O)CCC(=O)O)cc3[nH]2)N(C)C(=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)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIInChI=1S/C80H132N12O18/c1-24-54-42-65(95)71(72(100)51(14)40-66-84-57-26-25-55(41-58(57)85-66)74(102)82-30-32-110-34-33-109-31-29-81-67(96)27-28-69(98)99)92(23)80(108)70(50(12)13)91(22)79(107)62(38-48(8)9)90(21)78(106)61(37-47(6)7)89(20)75(103)53(16)83-73(101)52(15)39-63(93)60(36-46(4)5)88(19)77(105)56(49(10)11)43-64(94)59(35-45(2)3)87(18)68(97)44-86(17)76(54)104/h25-26,41,45-54,56,59-62,70-72,100H,24,27-40,42-44H2,1-23H3,(H,81,96)(H,82,102)(H,83,101)(H,84,85)(H,98,99)/t51-,52-,53-,54-,56+,59+,60+,61+,62+,70+,71-,72-/m1/s1
InChIKeyNMFFOMIHEXOVPM-OEBWAIPUSA-N
MW1550.00 g/mol
LogP5.44
Rot. Bonds28
About 4-[2-[2-[2-[[2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
4-[2-[2-[2-[[2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid (PubChem CID 159820861) has the molecular formula C80H132N12O18 and a molecular weight of 1550.00 g/mol. Its IUPAC name is 4-[2-[2-[2-[[2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid.
Molecular Properties
| Compound Name | 4-[2-[2-[2-[[2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid |
|---|---|
| PubChem CID | 159820861 |
| Molecular Formula | C80H132N12O18 |
| Molecular Weight | 1550.00 g/mol |
| Exact Mass | 1548.98 |
| IUPAC Name | 4-[2-[2-[2-[[2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid |
| SMILES | CC[C@@H]1CC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(C(=O)NCCOCCOCCNC(=O)CCC(=O)O)cc3[nH]2)N(C)C(=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)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O |
| InChI | InChI=1S/C80H132N12O18/c1-24-54-42-65(95)71(72(100)51(14)40-66-84-57-26-25-55(41-58(57)85-66)74(102)82-30-32-110-34-33-109-31-29-81-67(96)27-28-69(98)99)92(23)80(108)70(50(12)13)91(22)79(107)62(38-48(8)9)90(21)78(106)61(37-47(6)7)89(20)75(103)53(16)83-73(101)52(15)39-63(93)60(36-46(4)5)88(19)77(105)56(49(10)11)43-64(94)59(35-45(2)3)87(18)68(97)44-86(17)76(54)104/h25-26,41,45-54,56,59-62,70-72,100H,24,27-40,42-44H2,1-23H3,(H,81,96)(H,82,102)(H,83,101)(H,84,85)(H,98,99)/t51-,52-,53-,54-,56+,59+,60+,61+,62+,70+,71-,72-/m1/s1 |
| InChIKey | NMFFOMIHEXOVPM-OEBWAIPUSA-N |
| XLogP | 5.44 |
| TPSA | 385.35 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 110 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1550.00 |
| LogP ≤ 5 | 5.44 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[2-[2-[2-[[2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[2-[2-[[2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid (CID 159820861) is 4-[2-[2-[2-[[2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-[2-[[2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-[2-[[2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid is CC[C@@H]1CC(=O)[C@H]([C@H](O)[C@H](C)Cc2nc3ccc(C(=O)NCCOCCOCCNC(=O)CCC(=O)O)cc3[nH]2)N(C)C(=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)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O.
What is the InChIKey of 4-[2-[2-[2-[[2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
The InChIKey is NMFFOMIHEXOVPM-OEBWAIPUSA-N. The full InChI is InChI=1S/C80H132N12O18/c1-24-54-42-65(95)71(72(100)51(14)40-66-84-57-26-25-55(41-58(57)85-66)74(102)82-30-32-110-34-33-109-31-29-81-67(96)27-28-69(98)99)92(23)80(108)70(50(12)13)91(22)79(107)62(38-48(8)9)90(21)78(106)61(37-47(6)7)89(20)75(103)53(16)83-73(101)52(15)39-63(93)60(36-46(4)5)88(19)77(105)56(49(10)11)43-64(94)59(35-45(2)3)87(18)68(97)44-86(17)76(54)104/h25-26,41,45-54,56,59-62,70-72,100H,24,27-40,42-44H2,1-23H3,(H,81,96)(H,82,102)(H,83,101)(H,84,85)(H,98,99)/t51-,52-,53-,54-,56+,59+,60+,61+,62+,70+,71-,72-/m1/s1.
What are the key properties of 4-[2-[2-[2-[[2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
4-[2-[2-[2-[[2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid has a molecular weight of 1550.00 g/mol, XLogP of 5.44, 28 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[[2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-3H-benzimidazole-5-carbonyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 159820861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159820861 — identifiers, structure, computed properties (public domain)
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