[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;N-[6-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanamine;triethylazanium

C150H198N11O28+ — CID 159197270

IUPAC[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;N-[6-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanamine;triethylazanium
SMILESCC[NH+](CC)CC.CN.CNC(=O)CCC(=O)O[C@@H]1CC(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCCCCNC(C)=O)C1.COc1ccc(C(OCC2C[C@@H](O)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCC2C[C@@H](O)CN2C(=O)CCCCCNC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCC2C[C@@H](OC(=O)CCC(=O)O)CN2C(=O)CCCCCNC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H49N3O8.C38H46N2O9.C34H42N2O6.C32H40N2O5.C6H15N.CH5N/c1-28(43)41-24-10-6-9-13-37(45)42-26-35(50-38(46)23-22-36(44)40-2)25-32(42)27-49-39(29-11-7-5-8-12-29,30-14-18-33(47-3)19-15-30)31-16-20-34(48-4)21-17-31;1-27(41)39-23-9-5-8-12-35(42)40-25-34(49-37(45)22-21-36(43)44)24-31(40)26-48-38(28-10-6-4-7-11-28,29-13-17-32(46-2)18-14-29)30-15-19-33(47-3)20-16-30;1-25(37)35-21-9-5-8-12-33(39)36-23-30(38)22-29(36)24-42-34(26-10-6-4-7-11-26,27-13-17-31(40-2)18-14-27)28-15-19-32(41-3)20-16-28;1-37-29-16-12-25(13-17-29)32(24-9-5-3-6-10-24,26-14-18-30(38-2)19-15-26)39-23-27-21-28(35)22-34(27)31(36)11-7-4-8-20-33;1-4-7(5-2)6-3;1-2/h5,7-8,11-12,14-21,32,35H,6,9-10,13,22-27H2,1-4H3,(H,40,44)(H,41,43);4,6-7,10-11,13-20,31,34H,5,8-9,12,21-26H2,1-3H3,(H,39,41)(H,43,44);4,6-7,10-11,13-20,29-30,38H,5,8-9,12,21-24H2,1-3H3,(H,35,37);3,5-6,9-10,12-19,27-28,35H,4,7-8,11,20-23,33H2,1-2H3;4-6H2,1-3H3;2H2,1H3/p+1/t32?,35-;31?,34-;29?,30-;27?,28-;;/m1111../s1
InChIKeyKOVAXSLXWOKRGY-BGZDYHTLSA-O
MW2603.28 g/mol
LogP18.50
Rot. Bonds66

About [(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;N-[6-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanamine;triethylazanium

[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;N-[6-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanamine;triethylazanium (PubChem CID 159197270) has the molecular formula C150H198N11O28+ and a molecular weight of 2603.28 g/mol. Its IUPAC name is [(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;N-[6-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanamine;triethylazanium.

Molecular Properties

Compound Name[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;N-[6-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanamine;triethylazanium
PubChem CID159197270
Molecular FormulaC150H198N11O28+
Molecular Weight2603.28 g/mol
Exact Mass2601.44
IUPAC Name[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;N-[6-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanamine;triethylazanium
SMILESCC[NH+](CC)CC.CN.CNC(=O)CCC(=O)O[C@@H]1CC(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCCCCNC(C)=O)C1.COc1ccc(C(OCC2C[C@@H](O)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCC2C[C@@H](O)CN2C(=O)CCCCCNC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCC2C[C@@H](OC(=O)CCC(=O)O)CN2C(=O)CCCCCNC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H49N3O8.C38H46N2O9.C34H42N2O6.C32H40N2O5.C6H15N.CH5N/c1-28(43)41-24-10-6-9-13-37(45)42-26-35(50-38(46)23-22-36(44)40-2)25-32(42)27-49-39(29-11-7-5-8-12-29,30-14-18-33(47-3)19-15-30)31-16-20-34(48-4)21-17-31;1-27(41)39-23-9-5-8-12-35(42)40-25-34(49-37(45)22-21-36(43)44)24-31(40)26-48-38(28-10-6-4-7-11-28,29-13-17-32(46-2)18-14-29)30-15-19-33(47-3)20-16-30;1-25(37)35-21-9-5-8-12-33(39)36-23-30(38)22-29(36)24-42-34(26-10-6-4-7-11-26,27-13-17-31(40-2)18-14-27)28-15-19-32(41-3)20-16-28;1-37-29-16-12-25(13-17-29)32(24-9-5-3-6-10-24,26-14-18-30(38-2)19-15-26)39-23-27-21-28(35)22-34(27)31(36)11-7-4-8-20-33;1-4-7(5-2)6-3;1-2/h5,7-8,11-12,14-21,32,35H,6,9-10,13,22-27H2,1-4H3,(H,40,44)(H,41,43);4,6-7,10-11,13-20,31,34H,5,8-9,12,21-26H2,1-3H3,(H,39,41)(H,43,44);4,6-7,10-11,13-20,29-30,38H,5,8-9,12,21-24H2,1-3H3,(H,35,37);3,5-6,9-10,12-19,27-28,35H,4,7-8,11,20-23,33H2,1-2H3;4-6H2,1-3H3;2H2,1H3/p+1/t32?,35-;31?,34-;29?,30-;27?,28-;;/m1111../s1
InChIKeyKOVAXSLXWOKRGY-BGZDYHTLSA-O
XLogP18.50
TPSA495.24 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds66
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002603.28
LogP ≤ 518.50
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;N-[6-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanamine;triethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;N-[6-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanamine;triethylazanium?
The IUPAC name of [(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;N-[6-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanamine;triethylazanium (CID 159197270) is [(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;N-[6-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanamine;triethylazanium.
What is the SMILES notation for [(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;N-[6-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanamine;triethylazanium?
The canonical SMILES for [(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;N-[6-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanamine;triethylazanium is CC[NH+](CC)CC.CN.CNC(=O)CCC(=O)O[C@@H]1CC(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCCCCNC(C)=O)C1.COc1ccc(C(OCC2C[C@@H](O)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCC2C[C@@H](O)CN2C(=O)CCCCCNC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCC2C[C@@H](OC(=O)CCC(=O)O)CN2C(=O)CCCCCNC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;N-[6-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanamine;triethylazanium?
The InChIKey is KOVAXSLXWOKRGY-BGZDYHTLSA-O. The full InChI is InChI=1S/C39H49N3O8.C38H46N2O9.C34H42N2O6.C32H40N2O5.C6H15N.CH5N/c1-28(43)41-24-10-6-9-13-37(45)42-26-35(50-38(46)23-22-36(44)40-2)25-32(42)27-49-39(29-11-7-5-8-12-29,30-14-18-33(47-3)19-15-30)31-16-20-34(48-4)21-17-31;1-27(41)39-23-9-5-8-12-35(42)40-25-34(49-37(45)22-21-36(43)44)24-31(40)26-48-38(28-10-6-4-7-11-28,29-13-17-32(46-2)18-14-29)30-15-19-33(47-3)20-16-30;1-25(37)35-21-9-5-8-12-33(39)36-23-30(38)22-29(36)24-42-34(26-10-6-4-7-11-26,27-13-17-31(40-2)18-14-27)28-15-19-32(41-3)20-16-28;1-37-29-16-12-25(13-17-29)32(24-9-5-3-6-10-24,26-14-18-30(38-2)19-15-26)39-23-27-21-28(35)22-34(27)31(36)11-7-4-8-20-33;1-4-7(5-2)6-3;1-2/h5,7-8,11-12,14-21,32,35H,6,9-10,13,22-27H2,1-4H3,(H,40,44)(H,41,43);4,6-7,10-11,13-20,31,34H,5,8-9,12,21-26H2,1-3H3,(H,39,41)(H,43,44);4,6-7,10-11,13-20,29-30,38H,5,8-9,12,21-24H2,1-3H3,(H,35,37);3,5-6,9-10,12-19,27-28,35H,4,7-8,11,20-23,33H2,1-2H3;4-6H2,1-3H3;2H2,1H3/p+1/t32?,35-;31?,34-;29?,30-;27?,28-;;/m1111../s1.
What are the key properties of [(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;N-[6-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanamine;triethylazanium?
[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;N-[6-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanamine;triethylazanium has a molecular weight of 2603.28 g/mol, XLogP of 18.50, 66 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;N-[6-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanamine;triethylazanium is sourced from PubChem (CID 159197270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).