ethyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;ethyl 4-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-methoxycarbonyl-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methane;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-ethoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methyl 4-[3-cyano-6-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylhexan-3-yl]benzoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate

C277H394N14O50 — CID 159267023

IUPACethyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;ethyl 4-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-methoxycarbonyl-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methane;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-ethoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methyl 4-[3-cyano-6-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylhexan-3-yl]benzoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate
SMILESC.C.C.C.CCC(CCCN(C)CCc1ccc(C)c(OC)c1)(C(=O)OC)c1ccc(CO)c(CO)c1.CCOC(=O)C(C#N)(CCCN(C)CCc1cccc(C(=O)OC)c1)c1ccc(CO)c(CO)c1.CCOC(=O)C(C)(CCCN(C)CCc1ccc(C)c(OC)c1)c1ccc(CO)c(CO)c1.CCOC(=O)C(CC)(CCCN(C)CCc1ccc(C)c(OC)c1)c1ccc(CO)c(CO)c1.CCOC(=O)c1ccc(CCN(C)CCCC(C(=O)OC)(c2ccc(CO)c(CO)c2)C(C)C)cc1.CCOC(=O)c1cccc(CCN(C)CCCC(C#N)(c2ccc(CO)c(CO)c2)C(C)C)c1.COC(=O)C(C)(CCCN(C)CCc1ccc(C)c(OC)c1)c1ccc(CO)c(CO)c1.COC(=O)c1ccc(C(C#N)(CCCN(C)CCc2ccc(C)c(OC)c2)C(C)C)cc1.COC(=O)c1cccc(CCN(C)CCCC(C#N)(C(=O)OC)c2ccc(CO)c(CO)c2)c1.COc1cc(CCN(C)CCCC(C)(C(=O)OC(C)C)c2ccc(CO)c(CO)c2)ccc1C
InChIInChI=1S/C29H41NO6.C28H38N2O4.2C28H41NO5.C27H34N2O6.C27H36N2O3.2C27H39NO5.C26H32N2O6.C26H37NO5.4CH4/c1-6-36-27(33)23-10-8-22(9-11-23)14-17-30(4)16-7-15-29(21(2)3,28(34)35-5)26-13-12-24(19-31)25(18-26)20-32;1-5-34-27(33)23-9-6-8-22(16-23)12-15-30(4)14-7-13-28(20-29,21(2)3)26-11-10-24(18-31)25(17-26)19-32;1-20(2)34-27(32)28(4,25-11-10-23(18-30)24(17-25)19-31)13-7-14-29(5)15-12-22-9-8-21(3)26(16-22)33-6;1-6-28(27(32)34-7-2,25-12-11-23(19-30)24(18-25)20-31)14-8-15-29(4)16-13-22-10-9-21(3)26(17-22)33-5;1-4-35-26(33)27(19-28,24-10-9-22(17-30)23(16-24)18-31)12-6-13-29(2)14-11-20-7-5-8-21(15-20)25(32)34-3;1-20(2)27(19-28,24-12-10-23(11-13-24)26(30)32-6)15-7-16-29(4)17-14-22-9-8-21(3)25(18-22)31-5;1-6-27(26(31)33-5,24-11-10-22(18-29)23(17-24)19-30)13-7-14-28(3)15-12-21-9-8-20(2)25(16-21)32-4;1-6-33-26(31)27(3,24-11-10-22(18-29)23(17-24)19-30)13-7-14-28(4)15-12-21-9-8-20(2)25(16-21)32-5;1-28(13-10-19-6-4-7-20(14-19)24(31)33-2)12-5-11-26(18-27,25(32)34-3)23-9-8-21(16-29)22(15-23)17-30;1-19-7-8-20(15-24(19)31-4)11-14-27(3)13-6-12-26(2,25(30)32-5)23-10-9-21(17-28)22(16-23)18-29;;;;/h8-13,18,21,31-32H,6-7,14-17,19-20H2,1-5H3;6,8-11,16-17,21,31-32H,5,7,12-15,18-19H2,1-4H3;8-11,16-17,20,30-31H,7,12-15,18-19H2,1-6H3;9-12,17-18,30-31H,6-8,13-16,19-20H2,1-5H3;5,7-10,15-16,30-31H,4,6,11-14,17-18H2,1-3H3;8-13,18,20H,7,14-17H2,1-6H3;2*8-11,16-17,29-30H,6-7,12-15,18-19H2,1-5H3;4,6-9,14-15,29-30H,5,10-13,16-17H2,1-3H3;7-10,15-16,28-29H,6,11-14,17-18H2,1-5H3;4*1H4
InChIKeyKXFUVNKAJNJOGO-UHFFFAOYSA-N
MW4720.25 g/mol
LogP40.09
Rot. Bonds128

About ethyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;ethyl 4-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-methoxycarbonyl-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methane;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-ethoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methyl 4-[3-cyano-6-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylhexan-3-yl]benzoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate

ethyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;ethyl 4-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-methoxycarbonyl-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methane;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-ethoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methyl 4-[3-cyano-6-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylhexan-3-yl]benzoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate (PubChem CID 159267023) has the molecular formula C277H394N14O50 and a molecular weight of 4720.25 g/mol. Its IUPAC name is ethyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;ethyl 4-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-methoxycarbonyl-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methane;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-ethoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methyl 4-[3-cyano-6-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylhexan-3-yl]benzoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;ethyl 4-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-methoxycarbonyl-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methane;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-ethoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methyl 4-[3-cyano-6-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylhexan-3-yl]benzoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate
PubChem CID159267023
Molecular FormulaC277H394N14O50
Molecular Weight4720.25 g/mol
Exact Mass4716.87
IUPAC Nameethyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;ethyl 4-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-methoxycarbonyl-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methane;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-ethoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methyl 4-[3-cyano-6-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylhexan-3-yl]benzoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate
SMILESC.C.C.C.CCC(CCCN(C)CCc1ccc(C)c(OC)c1)(C(=O)OC)c1ccc(CO)c(CO)c1.CCOC(=O)C(C#N)(CCCN(C)CCc1cccc(C(=O)OC)c1)c1ccc(CO)c(CO)c1.CCOC(=O)C(C)(CCCN(C)CCc1ccc(C)c(OC)c1)c1ccc(CO)c(CO)c1.CCOC(=O)C(CC)(CCCN(C)CCc1ccc(C)c(OC)c1)c1ccc(CO)c(CO)c1.CCOC(=O)c1ccc(CCN(C)CCCC(C(=O)OC)(c2ccc(CO)c(CO)c2)C(C)C)cc1.CCOC(=O)c1cccc(CCN(C)CCCC(C#N)(c2ccc(CO)c(CO)c2)C(C)C)c1.COC(=O)C(C)(CCCN(C)CCc1ccc(C)c(OC)c1)c1ccc(CO)c(CO)c1.COC(=O)c1ccc(C(C#N)(CCCN(C)CCc2ccc(C)c(OC)c2)C(C)C)cc1.COC(=O)c1cccc(CCN(C)CCCC(C#N)(C(=O)OC)c2ccc(CO)c(CO)c2)c1.COc1cc(CCN(C)CCCC(C)(C(=O)OC(C)C)c2ccc(CO)c(CO)c2)ccc1C
InChIInChI=1S/C29H41NO6.C28H38N2O4.2C28H41NO5.C27H34N2O6.C27H36N2O3.2C27H39NO5.C26H32N2O6.C26H37NO5.4CH4/c1-6-36-27(33)23-10-8-22(9-11-23)14-17-30(4)16-7-15-29(21(2)3,28(34)35-5)26-13-12-24(19-31)25(18-26)20-32;1-5-34-27(33)23-9-6-8-22(16-23)12-15-30(4)14-7-13-28(20-29,21(2)3)26-11-10-24(18-31)25(17-26)19-32;1-20(2)34-27(32)28(4,25-11-10-23(18-30)24(17-25)19-31)13-7-14-29(5)15-12-22-9-8-21(3)26(16-22)33-6;1-6-28(27(32)34-7-2,25-12-11-23(19-30)24(18-25)20-31)14-8-15-29(4)16-13-22-10-9-21(3)26(17-22)33-5;1-4-35-26(33)27(19-28,24-10-9-22(17-30)23(16-24)18-31)12-6-13-29(2)14-11-20-7-5-8-21(15-20)25(32)34-3;1-20(2)27(19-28,24-12-10-23(11-13-24)26(30)32-6)15-7-16-29(4)17-14-22-9-8-21(3)25(18-22)31-5;1-6-27(26(31)33-5,24-11-10-22(18-29)23(17-24)19-30)13-7-14-28(3)15-12-21-9-8-20(2)25(16-21)32-4;1-6-33-26(31)27(3,24-11-10-22(18-29)23(17-24)19-30)13-7-14-28(4)15-12-21-9-8-20(2)25(16-21)32-5;1-28(13-10-19-6-4-7-20(14-19)24(31)33-2)12-5-11-26(18-27,25(32)34-3)23-9-8-21(16-29)22(15-23)17-30;1-19-7-8-20(15-24(19)31-4)11-14-27(3)13-6-12-26(2,25(30)32-5)23-10-9-21(17-28)22(16-23)18-29;;;;/h8-13,18,21,31-32H,6-7,14-17,19-20H2,1-5H3;6,8-11,16-17,21,31-32H,5,7,12-15,18-19H2,1-4H3;8-11,16-17,20,30-31H,7,12-15,18-19H2,1-6H3;9-12,17-18,30-31H,6-8,13-16,19-20H2,1-5H3;5,7-10,15-16,30-31H,4,6,11-14,17-18H2,1-3H3;8-13,18,20H,7,14-17H2,1-6H3;2*8-11,16-17,29-30H,6-7,12-15,18-19H2,1-5H3;4,6-9,14-15,29-30H,5,10-13,16-17H2,1-3H3;7-10,15-16,28-29H,6,11-14,17-18H2,1-5H3;4*1H4
InChIKeyKXFUVNKAJNJOGO-UHFFFAOYSA-N
XLogP40.09
TPSA888.98 Ų
H-Bond Donors18
H-Bond Acceptors64
Rotatable Bonds128
Heavy Atoms341
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004720.25
LogP ≤ 540.09
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1064

Analyze ethyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;ethyl 4-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-methoxycarbonyl-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methane;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-ethoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methyl 4-[3-cyano-6-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylhexan-3-yl]benzoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;ethyl 4-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-methoxycarbonyl-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methane;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-ethoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methyl 4-[3-cyano-6-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylhexan-3-yl]benzoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate?
The IUPAC name of ethyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;ethyl 4-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-methoxycarbonyl-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methane;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-ethoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methyl 4-[3-cyano-6-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylhexan-3-yl]benzoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate (CID 159267023) is ethyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;ethyl 4-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-methoxycarbonyl-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methane;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-ethoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methyl 4-[3-cyano-6-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylhexan-3-yl]benzoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate.
What is the SMILES notation for ethyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;ethyl 4-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-methoxycarbonyl-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methane;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-ethoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methyl 4-[3-cyano-6-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylhexan-3-yl]benzoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate?
The canonical SMILES for ethyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;ethyl 4-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-methoxycarbonyl-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methane;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-ethoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methyl 4-[3-cyano-6-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylhexan-3-yl]benzoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate is C.C.C.C.CCC(CCCN(C)CCc1ccc(C)c(OC)c1)(C(=O)OC)c1ccc(CO)c(CO)c1.CCOC(=O)C(C#N)(CCCN(C)CCc1cccc(C(=O)OC)c1)c1ccc(CO)c(CO)c1.CCOC(=O)C(C)(CCCN(C)CCc1ccc(C)c(OC)c1)c1ccc(CO)c(CO)c1.CCOC(=O)C(CC)(CCCN(C)CCc1ccc(C)c(OC)c1)c1ccc(CO)c(CO)c1.CCOC(=O)c1ccc(CCN(C)CCCC(C(=O)OC)(c2ccc(CO)c(CO)c2)C(C)C)cc1.CCOC(=O)c1cccc(CCN(C)CCCC(C#N)(c2ccc(CO)c(CO)c2)C(C)C)c1.COC(=O)C(C)(CCCN(C)CCc1ccc(C)c(OC)c1)c1ccc(CO)c(CO)c1.COC(=O)c1ccc(C(C#N)(CCCN(C)CCc2ccc(C)c(OC)c2)C(C)C)cc1.COC(=O)c1cccc(CCN(C)CCCC(C#N)(C(=O)OC)c2ccc(CO)c(CO)c2)c1.COc1cc(CCN(C)CCCC(C)(C(=O)OC(C)C)c2ccc(CO)c(CO)c2)ccc1C.
What is the InChIKey of ethyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;ethyl 4-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-methoxycarbonyl-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methane;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-ethoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methyl 4-[3-cyano-6-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylhexan-3-yl]benzoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate?
The InChIKey is KXFUVNKAJNJOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO6.C28H38N2O4.2C28H41NO5.C27H34N2O6.C27H36N2O3.2C27H39NO5.C26H32N2O6.C26H37NO5.4CH4/c1-6-36-27(33)23-10-8-22(9-11-23)14-17-30(4)16-7-15-29(21(2)3,28(34)35-5)26-13-12-24(19-31)25(18-26)20-32;1-5-34-27(33)23-9-6-8-22(16-23)12-15-30(4)14-7-13-28(20-29,21(2)3)26-11-10-24(18-31)25(17-26)19-32;1-20(2)34-27(32)28(4,25-11-10-23(18-30)24(17-25)19-31)13-7-14-29(5)15-12-22-9-8-21(3)26(16-22)33-6;1-6-28(27(32)34-7-2,25-12-11-23(19-30)24(18-25)20-31)14-8-15-29(4)16-13-22-10-9-21(3)26(17-22)33-5;1-4-35-26(33)27(19-28,24-10-9-22(17-30)23(16-24)18-31)12-6-13-29(2)14-11-20-7-5-8-21(15-20)25(32)34-3;1-20(2)27(19-28,24-12-10-23(11-13-24)26(30)32-6)15-7-16-29(4)17-14-22-9-8-21(3)25(18-22)31-5;1-6-27(26(31)33-5,24-11-10-22(18-29)23(17-24)19-30)13-7-14-28(3)15-12-21-9-8-20(2)25(16-21)32-4;1-6-33-26(31)27(3,24-11-10-22(18-29)23(17-24)19-30)13-7-14-28(4)15-12-21-9-8-20(2)25(16-21)32-5;1-28(13-10-19-6-4-7-20(14-19)24(31)33-2)12-5-11-26(18-27,25(32)34-3)23-9-8-21(16-29)22(15-23)17-30;1-19-7-8-20(15-24(19)31-4)11-14-27(3)13-6-12-26(2,25(30)32-5)23-10-9-21(17-28)22(16-23)18-29;;;;/h8-13,18,21,31-32H,6-7,14-17,19-20H2,1-5H3;6,8-11,16-17,21,31-32H,5,7,12-15,18-19H2,1-4H3;8-11,16-17,20,30-31H,7,12-15,18-19H2,1-6H3;9-12,17-18,30-31H,6-8,13-16,19-20H2,1-5H3;5,7-10,15-16,30-31H,4,6,11-14,17-18H2,1-3H3;8-13,18,20H,7,14-17H2,1-6H3;2*8-11,16-17,29-30H,6-7,12-15,18-19H2,1-5H3;4,6-9,14-15,29-30H,5,10-13,16-17H2,1-3H3;7-10,15-16,28-29H,6,11-14,17-18H2,1-5H3;4*1H4.
What are the key properties of ethyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;ethyl 4-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-methoxycarbonyl-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methane;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-ethoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methyl 4-[3-cyano-6-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylhexan-3-yl]benzoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate?
ethyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;ethyl 4-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-methoxycarbonyl-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methane;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-ethoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methyl 4-[3-cyano-6-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylhexan-3-yl]benzoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate has a molecular weight of 4720.25 g/mol, XLogP of 40.09, 128 rotatable bonds, 18 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;ethyl 4-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-methoxycarbonyl-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methane;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-ethoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methyl 4-[3-cyano-6-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylhexan-3-yl]benzoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate is sourced from PubChem (CID 159267023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).