benzyl 5-(1-amino-2-methylindolizine-3-carbonyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate;3-[2-[2-[[2-(3-carboxyphenoxy)acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid;methane;methyl 2-amino-5-(1-aminoimidazo[1,5-a]pyridine-3-carbonyl)benzoate;methyl 2-amino-5-[1-[[3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate;3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid

C171H146F9N23O39 — CID 159240990

About benzyl 5-(1-amino-2-methylindolizine-3-carbonyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate;3-[2-[2-[[2-(3-carboxyphenoxy)acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid;methane;methyl 2-amino-5-(1-aminoimidazo[1,5-a]pyridine-3-carbonyl)benzoate;methyl 2-amino-5-[1-[[3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate;3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid

benzyl 5-(1-amino-2-methylindolizine-3-carbonyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate;3-[2-[2-[[2-(3-carboxyphenoxy)acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid;methane;methyl 2-amino-5-(1-aminoimidazo[1,5-a]pyridine-3-carbonyl)benzoate;methyl 2-amino-5-[1-[[3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate;3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid (PubChem CID 159240990) has the molecular formula C171H146F9N23O39 and a molecular weight of 3318.15 g/mol. Its IUPAC name is benzyl 5-(1-amino-2-methylindolizine-3-carbonyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate;3-[2-[2-[[2-(3-carboxyphenoxy)acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid;methane;methyl 2-amino-5-(1-aminoimidazo[1,5-a]pyridine-3-carbonyl)benzoate;methyl 2-amino-5-[1-[[3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate;3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid.

Molecular Properties

• Compound Name: benzyl 5-(1-amino-2-methylindolizine-3-carbonyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate;3-[2-[2-[[2-(3-carboxyphenoxy)acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid;methane;methyl 2-amino-5-(1-aminoimidazo[1,5-a]pyridine-3-carbonyl)benzoate;methyl 2-amino-5-[1-[[3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate;3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid
• PubChem CID: 159240990
• Molecular Formula: C171H146F9N23O39
• Molecular Weight: 3318.15 g/mol
• Exact Mass: 3316.00
• IUPAC Name: benzyl 5-(1-amino-2-methylindolizine-3-carbonyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate;3-[2-[2-[[2-(3-carboxyphenoxy)acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid;methane;methyl 2-amino-5-(1-aminoimidazo[1,5-a]pyridine-3-carbonyl)benzoate;methyl 2-amino-5-[1-[[3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate;3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid
• SMILES: C.COC(=O)c1cc(C(=O)c2nc(N)c3ccccn23)ccc1N.COC(=O)c1cc(C(=O)c2nc(NC(=O)c3cccc(OCC(=O)NCCNC(=O)COc4cccc(C(=O)Nc5c(C)c(C(=O)c6ccc(/N=C/OC(F)(F)F)c(C(=O)OCc7ccccc7)c6)n6ccccc56)c4)c3)c3ccccn23)ccc1N.Cc1c(N)c2ccccn2c1C(=O)c1ccc(NC(=O)C(F)(F)F)c(C(=O)OCc2ccccc2)c1.Cc1c(NC(=O)c2cccc(OCC(=O)NCCNC(=O)COc3cccc(C(=O)O)c3)c2)c2ccccn2c1C(=O)c1ccc(/N=C/OC(F)(F)F)c(C(=O)OCc2ccccc2)c1.O=C(COc1cccc(C(=O)O)c1)NCCNC(=O)COc1cccc(C(=O)O)c1
• InChI: InChI=1S/C62H50F3N9O13.C46H38F3N5O11.C26H20F3N3O4.C20H20N2O8.C16H14N4O3.CH4/c1-36-52(48-18-6-8-26-73(48)53(36)54(77)38-21-23-47(69-35-87-62(63,64)65)45(31-38)61(82)86-32-37-12-4-3-5-13-37)70-58(79)40-14-10-16-42(28-40)84-33-50(75)67-24-25-68-51(76)34-85-43-17-11-15-41(29-43)59(80)72-56-49-19-7-9-27-74(49)57(71-56)55(78)39-20-22-46(66)44(30-39)60(81)83-2;1-28-40(53-43(58)31-11-7-13-33(21-31)62-25-38(55)50-18-19-51-39(56)26-63-34-14-8-12-32(22-34)44(59)60)37-15-5-6-20-54(37)41(28)42(57)30-16-17-36(52-27-65-46(47,48)49)35(23-30)45(61)64-24-29-9-3-2-4-10-29;1-15-21(30)20-9-5-6-12-32(20)22(15)23(33)17-10-11-19(31-25(35)26(27,28)29)18(13-17)24(34)36-14-16-7-3-2-4-8-16;23-17(11-29-15-5-1-3-13(9-15)19(25)26)21-7-8-22-18(24)12-30-16-6-2-4-14(10-16)20(27)28;1-23-16(22)10-8-9(5-6-11(10)17)13(21)15-19-14(18)12-4-2-3-7-20(12)15;/h3-23,26-31,35H,24-25,32-34,66H2,1-2H3,(H,67,75)(H,68,76)(H,70,79)(H,72,80);2-17,20-23,27H,18-19,24-26H2,1H3,(H,50,55)(H,51,56)(H,53,58)(H,59,60);2-13H,14,30H2,1H3,(H,31,35);1-6,9-10H,7-8,11-12H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28);2-8H,17-18H2,1H3;1H4/b69-35+;52-27+
• InChIKey: KUCCEUKJHMICFH-LECMAQAOSA-N
• XLogP: 22.99
• TPSA: 870.22 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 49
• Rotatable Bonds: 62
• Heavy Atoms: 242
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3318.15
LogP ≤ 5	22.99
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(1-amino-2-methylindolizine-3-carbonyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate;3-[2-[2-[[2-(3-carboxyphenoxy)acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid;methane;methyl 2-amino-5-(1-aminoimidazo[1,5-a]pyridine-3-carbonyl)benzoate;methyl 2-amino-5-[1-[[3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate;3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid?

The IUPAC name of benzyl 5-(1-amino-2-methylindolizine-3-carbonyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate;3-[2-[2-[[2-(3-carboxyphenoxy)acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid;methane;methyl 2-amino-5-(1-aminoimidazo[1,5-a]pyridine-3-carbonyl)benzoate;methyl 2-amino-5-[1-[[3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate;3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid (CID 159240990) is benzyl 5-(1-amino-2-methylindolizine-3-carbonyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate;3-[2-[2-[[2-(3-carboxyphenoxy)acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid;methane;methyl 2-amino-5-(1-aminoimidazo[1,5-a]pyridine-3-carbonyl)benzoate;methyl 2-amino-5-[1-[[3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate;3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid.

What is the SMILES notation for benzyl 5-(1-amino-2-methylindolizine-3-carbonyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate;3-[2-[2-[[2-(3-carboxyphenoxy)acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid;methane;methyl 2-amino-5-(1-aminoimidazo[1,5-a]pyridine-3-carbonyl)benzoate;methyl 2-amino-5-[1-[[3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate;3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid?

The canonical SMILES for benzyl 5-(1-amino-2-methylindolizine-3-carbonyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate;3-[2-[2-[[2-(3-carboxyphenoxy)acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid;methane;methyl 2-amino-5-(1-aminoimidazo[1,5-a]pyridine-3-carbonyl)benzoate;methyl 2-amino-5-[1-[[3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate;3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid is C.COC(=O)c1cc(C(=O)c2nc(N)c3ccccn23)ccc1N.COC(=O)c1cc(C(=O)c2nc(NC(=O)c3cccc(OCC(=O)NCCNC(=O)COc4cccc(C(=O)Nc5c(C)c(C(=O)c6ccc(/N=C/OC(F)(F)F)c(C(=O)OCc7ccccc7)c6)n6ccccc56)c4)c3)c3ccccn23)ccc1N.Cc1c(N)c2ccccn2c1C(=O)c1ccc(NC(=O)C(F)(F)F)c(C(=O)OCc2ccccc2)c1.Cc1c(NC(=O)c2cccc(OCC(=O)NCCNC(=O)COc3cccc(C(=O)O)c3)c2)c2ccccn2c1C(=O)c1ccc(/N=C/OC(F)(F)F)c(C(=O)OCc2ccccc2)c1.O=C(COc1cccc(C(=O)O)c1)NCCNC(=O)COc1cccc(C(=O)O)c1.

What is the InChIKey of benzyl 5-(1-amino-2-methylindolizine-3-carbonyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate;3-[2-[2-[[2-(3-carboxyphenoxy)acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid;methane;methyl 2-amino-5-(1-aminoimidazo[1,5-a]pyridine-3-carbonyl)benzoate;methyl 2-amino-5-[1-[[3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate;3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid?

The InChIKey is KUCCEUKJHMICFH-LECMAQAOSA-N. The full InChI is InChI=1S/C62H50F3N9O13.C46H38F3N5O11.C26H20F3N3O4.C20H20N2O8.C16H14N4O3.CH4/c1-36-52(48-18-6-8-26-73(48)53(36)54(77)38-21-23-47(69-35-87-62(63,64)65)45(31-38)61(82)86-32-37-12-4-3-5-13-37)70-58(79)40-14-10-16-42(28-40)84-33-50(75)67-24-25-68-51(76)34-85-43-17-11-15-41(29-43)59(80)72-56-49-19-7-9-27-74(49)57(71-56)55(78)39-20-22-46(66)44(30-39)60(81)83-2;1-28-40(53-43(58)31-11-7-13-33(21-31)62-25-38(55)50-18-19-51-39(56)26-63-34-14-8-12-32(22-34)44(59)60)37-15-5-6-20-54(37)41(28)42(57)30-16-17-36(52-27-65-46(47,48)49)35(23-30)45(61)64-24-29-9-3-2-4-10-29;1-15-21(30)20-9-5-6-12-32(20)22(15)23(33)17-10-11-19(31-25(35)26(27,28)29)18(13-17)24(34)36-14-16-7-3-2-4-8-16;23-17(11-29-15-5-1-3-13(9-15)19(25)26)21-7-8-22-18(24)12-30-16-6-2-4-14(10-16)20(27)28;1-23-16(22)10-8-9(5-6-11(10)17)13(21)15-19-14(18)12-4-2-3-7-20(12)15;/h3-23,26-31,35H,24-25,32-34,66H2,1-2H3,(H,67,75)(H,68,76)(H,70,79)(H,72,80);2-17,20-23,27H,18-19,24-26H2,1H3,(H,50,55)(H,51,56)(H,53,58)(H,59,60);2-13H,14,30H2,1H3,(H,31,35);1-6,9-10H,7-8,11-12H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28);2-8H,17-18H2,1H3;1H4/b69-35+;52-27+;;;;.

What are the key properties of benzyl 5-(1-amino-2-methylindolizine-3-carbonyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate;3-[2-[2-[[2-(3-carboxyphenoxy)acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid;methane;methyl 2-amino-5-(1-aminoimidazo[1,5-a]pyridine-3-carbonyl)benzoate;methyl 2-amino-5-[1-[[3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate;3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid?

benzyl 5-(1-amino-2-methylindolizine-3-carbonyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate;3-[2-[2-[[2-(3-carboxyphenoxy)acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid;methane;methyl 2-amino-5-(1-aminoimidazo[1,5-a]pyridine-3-carbonyl)benzoate;methyl 2-amino-5-[1-[[3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate;3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid has a molecular weight of 3318.15 g/mol, XLogP of 22.99, 62 rotatable bonds, 17 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-(1-amino-2-methylindolizine-3-carbonyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate;3-[2-[2-[[2-(3-carboxyphenoxy)acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid;methane;methyl 2-amino-5-(1-aminoimidazo[1,5-a]pyridine-3-carbonyl)benzoate;methyl 2-amino-5-[1-[[3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]imidazo[1,5-a]pyridine-3-carbonyl]benzoate;3-[2-[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 159240990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).