N-(6-aminohexyl)-4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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-20-yl]methyl]benzamide

C79H134N10O13 — CID 157185012

About N-(6-aminohexyl)-4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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-20-yl]methyl]benzamide

N-(6-aminohexyl)-4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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-20-yl]methyl]benzamide (PubChem CID 157185012) has the molecular formula C79H134N10O13 and a molecular weight of 1432.00 g/mol. Its IUPAC name is N-(6-aminohexyl)-4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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-20-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-(6-aminohexyl)-4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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-20-yl]methyl]benzamide
• PubChem CID: 157185012
• Molecular Formula: C79H134N10O13
• Molecular Weight: 1432.00 g/mol
• Exact Mass: 1431.01
• IUPAC Name: N-(6-aminohexyl)-4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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-20-yl]methyl]benzamide
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)C[C@@H](CC)C(=O)N(C)C(Cc2ccc(C(=O)NCCCCCCN)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C79H134N10O13/c1-25-27-32-53(15)70(93)69-67(92)45-57(26-2)74(97)86(21)64(44-56-33-35-58(36-34-56)72(95)81-38-31-29-28-30-37-80)77(100)84(19)61(40-48(5)6)66(91)46-59(51(11)12)75(98)83(18)60(39-47(3)4)65(90)43-54(16)71(94)82-55(17)73(96)85(20)62(41-49(7)8)76(99)87(22)63(42-50(9)10)78(101)88(23)68(52(13)14)79(102)89(69)24/h25,27,33-36,47-55,57,59-64,68-70,93H,26,28-32,37-46,80H2,1-24H3,(H,81,95)(H,82,94)/b27-25+/t53-,54-,55-,57-,59+,60+,61+,62+,63+,64?,68+,69-,70-/m1/s1
• InChIKey: BZFGFIWOZMMJTO-IAUHRVDRSA-N
• XLogP: 8.40
• TPSA: 297.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.00
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 N-(6-aminohexyl)-4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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-20-yl]methyl]benzamide?

The IUPAC name of N-(6-aminohexyl)-4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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-20-yl]methyl]benzamide (CID 157185012) is N-(6-aminohexyl)-4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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-20-yl]methyl]benzamide.

What is the SMILES notation for N-(6-aminohexyl)-4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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-20-yl]methyl]benzamide?

The canonical SMILES for N-(6-aminohexyl)-4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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-20-yl]methyl]benzamide is C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)C[C@@H](CC)C(=O)N(C)C(Cc2ccc(C(=O)NCCCCCCN)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of N-(6-aminohexyl)-4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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-20-yl]methyl]benzamide?

The InChIKey is BZFGFIWOZMMJTO-IAUHRVDRSA-N. The full InChI is InChI=1S/C79H134N10O13/c1-25-27-32-53(15)70(93)69-67(92)45-57(26-2)74(97)86(21)64(44-56-33-35-58(36-34-56)72(95)81-38-31-29-28-30-37-80)77(100)84(19)61(40-48(5)6)66(91)46-59(51(11)12)75(98)83(18)60(39-47(3)4)65(90)43-54(16)71(94)82-55(17)73(96)85(20)62(41-49(7)8)76(99)87(22)63(42-50(9)10)78(101)88(23)68(52(13)14)79(102)89(69)24/h25,27,33-36,47-55,57,59-64,68-70,93H,26,28-32,37-46,80H2,1-24H3,(H,81,95)(H,82,94)/b27-25+/t53-,54-,55-,57-,59+,60+,61+,62+,63+,64?,68+,69-,70-/m1/s1.

What are the key properties of N-(6-aminohexyl)-4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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-20-yl]methyl]benzamide?

N-(6-aminohexyl)-4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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-20-yl]methyl]benzamide has a molecular weight of 1432.00 g/mol, XLogP of 8.40, 24 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-aminohexyl)-4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-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-20-yl]methyl]benzamide is sourced from PubChem (CID 157185012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).