benzyl 5-[1-[[3-[2-[(2-aminoacetyl)amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;benzyl 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;methane;2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetic acid

C145H118F12N16O29 — CID 159960760

About benzyl 5-[1-[[3-[2-[(2-aminoacetyl)amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;benzyl 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;methane;2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetic acid

benzyl 5-[1-[[3-[2-[(2-aminoacetyl)amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;benzyl 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;methane;2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetic acid (PubChem CID 159960760) has the molecular formula C145H118F12N16O29 and a molecular weight of 2776.60 g/mol. Its IUPAC name is benzyl 5-[1-[[3-[2-[(2-aminoacetyl)amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;benzyl 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;methane;2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: benzyl 5-[1-[[3-[2-[(2-aminoacetyl)amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;benzyl 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;methane;2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetic acid
• PubChem CID: 159960760
• Molecular Formula: C145H118F12N16O29
• Molecular Weight: 2776.60 g/mol
• Exact Mass: 2774.81
• IUPAC Name: benzyl 5-[1-[[3-[2-[(2-aminoacetyl)amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;benzyl 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;methane;2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetic acid
• SMILES: C.Cc1c(NC(=O)c2cccc(OCC(=O)NCC(=O)NCCOc3cccc(C(=O)Nc4c(C)c(C(=O)c5ccc(NC(=O)C(F)(F)F)c(C(=O)OCc6ccccc6)c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(/N=C/OC(F)(F)F)c(C(=O)OCc2ccccc2)c1.Cc1c(NC(=O)c2cccc(OCC(=O)O)c2)c2ccccn2c1C(=O)c1ccc(/N=C/OC(F)(F)F)c(C(=O)OCc2ccccc2)c1.Cc1c(NC(=O)c2cccc(OCCNC(=O)CN)c2)c2ccccn2c1C(=O)c1ccc(NC(=O)C(F)(F)F)c(C(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C72H56F6N8O14.C37H32F3N5O7.C35H26F3N3O8.CH4/c1-42-61(57-24-9-11-30-85(57)62(42)64(89)46-25-27-54(81-41-100-72(76,77)78)52(35-46)68(93)98-38-44-15-5-3-6-16-44)84-67(92)49-20-14-22-51(34-49)97-40-59(88)80-37-58(87)79-29-32-96-50-21-13-19-48(33-50)66(91)83-60-43(2)63(86-31-12-10-23-56(60)86)65(90)47-26-28-55(82-70(95)71(73,74)75)53(36-47)69(94)99-39-45-17-7-4-8-18-45;1-22-31(44-34(48)25-10-7-11-26(18-25)51-17-15-42-30(46)20-41)29-12-5-6-16-45(29)32(22)33(47)24-13-14-28(43-36(50)37(38,39)40)27(19-24)35(49)52-21-23-8-3-2-4-9-23;1-21-30(40-33(45)24-10-7-11-25(16-24)47-19-29(42)43)28-12-5-6-15-41(28)31(21)32(44)23-13-14-27(39-20-49-35(36,37)38)26(17-23)34(46)48-18-22-8-3-2-4-9-22;/h3-28,30-31,33-36,41H,29,32,37-40H2,1-2H3,(H,79,87)(H,80,88)(H,82,95)(H,83,91)(H,84,92);2-14,16,18-19H,15,17,20-21,41H2,1H3,(H,42,46)(H,43,50)(H,44,48);2-17,20H,18-19H2,1H3,(H,40,45)(H,42,43);1H4/b81-41+;;39-20+
• InChIKey: ODHIAHKGDMJTNX-VXJYRDTJSA-N
• XLogP: 24.30
• TPSA: 596.44 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 51
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2776.60
LogP ≤ 5	24.30
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[3-[2-[(2-aminoacetyl)amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;benzyl 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;methane;2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetic acid?

The IUPAC name of benzyl 5-[1-[[3-[2-[(2-aminoacetyl)amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;benzyl 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;methane;2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetic acid (CID 159960760) is benzyl 5-[1-[[3-[2-[(2-aminoacetyl)amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;benzyl 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;methane;2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetic acid.

What is the SMILES notation for benzyl 5-[1-[[3-[2-[(2-aminoacetyl)amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;benzyl 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;methane;2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetic acid?

The canonical SMILES for benzyl 5-[1-[[3-[2-[(2-aminoacetyl)amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;benzyl 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;methane;2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetic acid is C.Cc1c(NC(=O)c2cccc(OCC(=O)NCC(=O)NCCOc3cccc(C(=O)Nc4c(C)c(C(=O)c5ccc(NC(=O)C(F)(F)F)c(C(=O)OCc6ccccc6)c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(/N=C/OC(F)(F)F)c(C(=O)OCc2ccccc2)c1.Cc1c(NC(=O)c2cccc(OCC(=O)O)c2)c2ccccn2c1C(=O)c1ccc(/N=C/OC(F)(F)F)c(C(=O)OCc2ccccc2)c1.Cc1c(NC(=O)c2cccc(OCCNC(=O)CN)c2)c2ccccn2c1C(=O)c1ccc(NC(=O)C(F)(F)F)c(C(=O)OCc2ccccc2)c1.

What is the InChIKey of benzyl 5-[1-[[3-[2-[(2-aminoacetyl)amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;benzyl 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;methane;2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetic acid?

The InChIKey is ODHIAHKGDMJTNX-VXJYRDTJSA-N. The full InChI is InChI=1S/C72H56F6N8O14.C37H32F3N5O7.C35H26F3N3O8.CH4/c1-42-61(57-24-9-11-30-85(57)62(42)64(89)46-25-27-54(81-41-100-72(76,77)78)52(35-46)68(93)98-38-44-15-5-3-6-16-44)84-67(92)49-20-14-22-51(34-49)97-40-59(88)80-37-58(87)79-29-32-96-50-21-13-19-48(33-50)66(91)83-60-43(2)63(86-31-12-10-23-56(60)86)65(90)47-26-28-55(82-70(95)71(73,74)75)53(36-47)69(94)99-39-45-17-7-4-8-18-45;1-22-31(44-34(48)25-10-7-11-26(18-25)51-17-15-42-30(46)20-41)29-12-5-6-16-45(29)32(22)33(47)24-13-14-28(43-36(50)37(38,39)40)27(19-24)35(49)52-21-23-8-3-2-4-9-23;1-21-30(40-33(45)24-10-7-11-25(16-24)47-19-29(42)43)28-12-5-6-15-41(28)31(21)32(44)23-13-14-27(39-20-49-35(36,37)38)26(17-23)34(46)48-18-22-8-3-2-4-9-22;/h3-28,30-31,33-36,41H,29,32,37-40H2,1-2H3,(H,79,87)(H,80,88)(H,82,95)(H,83,91)(H,84,92);2-14,16,18-19H,15,17,20-21,41H2,1H3,(H,42,46)(H,43,50)(H,44,48);2-17,20H,18-19H2,1H3,(H,40,45)(H,42,43);1H4/b81-41+;;39-20+;.

What are the key properties of benzyl 5-[1-[[3-[2-[(2-aminoacetyl)amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;benzyl 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;methane;2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetic acid?

benzyl 5-[1-[[3-[2-[(2-aminoacetyl)amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;benzyl 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;methane;2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetic acid has a molecular weight of 2776.60 g/mol, XLogP of 24.30, 51 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[1-[[3-[2-[(2-aminoacetyl)amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;benzyl 5-[2-methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;methane;2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 159960760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).