4-[(1R)-1-[(3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacont-15-yl]ethoxy]butyl (2S)-2-amino-3-methylbutanoate;5-methylhexyl (2S)-2,3-dimethylbutanoate

C84H149N7O17 — CID 161243091

About 4-[(1R)-1-[(3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacont-15-yl]ethoxy]butyl (2S)-2-amino-3-methylbutanoate;5-methylhexyl (2S)-2,3-dimethylbutanoate

4-[(1R)-1-[(3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacont-15-yl]ethoxy]butyl (2S)-2-amino-3-methylbutanoate;5-methylhexyl (2S)-2,3-dimethylbutanoate (PubChem CID 161243091) has the molecular formula C84H149N7O17 and a molecular weight of 1529.15 g/mol. Its IUPAC name is 4-[(1R)-1-[(3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacont-15-yl]ethoxy]butyl (2S)-2-amino-3-methylbutanoate;5-methylhexyl (2S)-2,3-dimethylbutanoate.

Molecular Properties

• Compound Name: 4-[(1R)-1-[(3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacont-15-yl]ethoxy]butyl (2S)-2-amino-3-methylbutanoate;5-methylhexyl (2S)-2,3-dimethylbutanoate
• PubChem CID: 161243091
• Molecular Formula: C84H149N7O17
• Molecular Weight: 1529.15 g/mol
• Exact Mass: 1528.10
• IUPAC Name: 4-[(1R)-1-[(3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacont-15-yl]ethoxy]butyl (2S)-2-amino-3-methylbutanoate;5-methylhexyl (2S)-2,3-dimethylbutanoate
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1CC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)CC(=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]([C@@H](C)OCCCCOC(=O)[C@@H](N)C(C)C)N(C)C(=O)CCC(=O)[C@H](CC)NC1=O.CC(C)CCCCOC(=O)[C@@H](C)C(C)C
• InChI: InChI=1S/C71H123N7O15.C13H26O2/c1-23-25-28-46(15)65(85)52-39-59(82)63(45(13)14)78(22)69(89)50(33-40(3)4)37-58(81)55(35-42(7)8)75(19)68(88)48(17)73-66(86)47(16)36-57(80)54(34-41(5)6)76(20)70(90)51(43(9)10)38-60(83)64(49(18)92-31-26-27-32-93-71(91)62(72)44(11)12)77(21)61(84)30-29-56(79)53(24-2)74-67(52)87;1-10(2)8-6-7-9-15-13(14)12(5)11(3)4/h23,25,40-55,62-65,85H,24,26-39,72H2,1-22H3,(H,73,86)(H,74,87);10-12H,6-9H2,1-5H3/b25-23+;/t46-,47-,48-,49-,50-,51+,52+,53+,54+,55+,62+,63+,64+,65-;12-/m10/s1
• InChIKey: VAGPSOKNYXZWCP-WDLJTOEHSA-N
• XLogP: 11.15
• TPSA: 332.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1529.15
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[(3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacont-15-yl]ethoxy]butyl (2S)-2-amino-3-methylbutanoate;5-methylhexyl (2S)-2,3-dimethylbutanoate?

The IUPAC name of 4-[(1R)-1-[(3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacont-15-yl]ethoxy]butyl (2S)-2-amino-3-methylbutanoate;5-methylhexyl (2S)-2,3-dimethylbutanoate (CID 161243091) is 4-[(1R)-1-[(3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacont-15-yl]ethoxy]butyl (2S)-2-amino-3-methylbutanoate;5-methylhexyl (2S)-2,3-dimethylbutanoate.

What is the SMILES notation for 4-[(1R)-1-[(3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacont-15-yl]ethoxy]butyl (2S)-2-amino-3-methylbutanoate;5-methylhexyl (2S)-2,3-dimethylbutanoate?

The canonical SMILES for 4-[(1R)-1-[(3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacont-15-yl]ethoxy]butyl (2S)-2-amino-3-methylbutanoate;5-methylhexyl (2S)-2,3-dimethylbutanoate is C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1CC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)CC(=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]([C@@H](C)OCCCCOC(=O)[C@@H](N)C(C)C)N(C)C(=O)CCC(=O)[C@H](CC)NC1=O.CC(C)CCCCOC(=O)[C@@H](C)C(C)C.

What is the InChIKey of 4-[(1R)-1-[(3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacont-15-yl]ethoxy]butyl (2S)-2-amino-3-methylbutanoate;5-methylhexyl (2S)-2,3-dimethylbutanoate?

The InChIKey is VAGPSOKNYXZWCP-WDLJTOEHSA-N. The full InChI is InChI=1S/C71H123N7O15.C13H26O2/c1-23-25-28-46(15)65(85)52-39-59(82)63(45(13)14)78(22)69(89)50(33-40(3)4)37-58(81)55(35-42(7)8)75(19)68(88)48(17)73-66(86)47(16)36-57(80)54(34-41(5)6)76(20)70(90)51(43(9)10)38-60(83)64(49(18)92-31-26-27-32-93-71(91)62(72)44(11)12)77(21)61(84)30-29-56(79)53(24-2)74-67(52)87;1-10(2)8-6-7-9-15-13(14)12(5)11(3)4/h23,25,40-55,62-65,85H,24,26-39,72H2,1-22H3,(H,73,86)(H,74,87);10-12H,6-9H2,1-5H3/b25-23+;/t46-,47-,48-,49-,50-,51+,52+,53+,54+,55+,62+,63+,64+,65-;12-/m10/s1.

What are the key properties of 4-[(1R)-1-[(3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacont-15-yl]ethoxy]butyl (2S)-2-amino-3-methylbutanoate;5-methylhexyl (2S)-2,3-dimethylbutanoate?

4-[(1R)-1-[(3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacont-15-yl]ethoxy]butyl (2S)-2-amino-3-methylbutanoate;5-methylhexyl (2S)-2,3-dimethylbutanoate has a molecular weight of 1529.15 g/mol, XLogP of 11.15, 29 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[(3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacont-15-yl]ethoxy]butyl (2S)-2-amino-3-methylbutanoate;5-methylhexyl (2S)-2,3-dimethylbutanoate is sourced from PubChem (CID 161243091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).