methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylindolizine-3-carbonyl]benzoate;2,2,2-trifluoroacetic acid

C92H97F3N12O20 — CID 158513736

About methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylindolizine-3-carbonyl]benzoate;2,2,2-trifluoroacetic acid

methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylindolizine-3-carbonyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 158513736) has the molecular formula C92H97F3N12O20 and a molecular weight of 1747.85 g/mol. Its IUPAC name is methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylindolizine-3-carbonyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylindolizine-3-carbonyl]benzoate;2,2,2-trifluoroacetic acid
• PubChem CID: 158513736
• Molecular Formula: C92H97F3N12O20
• Molecular Weight: 1747.85 g/mol
• Exact Mass: 1746.69
• IUPAC Name: methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylindolizine-3-carbonyl]benzoate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)c1cc(C(=O)c2c(C)c(N(CCOCCN(C(=O)OC(C)(C)C)c3c(C)c(C(=O)c4ccc(N)c(C(=O)OC)c4)n4ccccc34)C(=O)OC(C)(C)C)c3ccccn23)ccc1N.COC(=O)c1cc(C(=O)c2c(C)c(NCCOCCNc3c(C)c(C(=O)c4ccc(N)c(C(=O)OC)c4)n4ccccc34)c3ccccn23)ccc1N.O=C(O)C(F)(F)F
• InChI: InChI=1S/C50H56N6O11.C40H40N6O7.C2HF3O2/c1-29-39(37-15-11-13-21-53(37)41(29)43(57)31-17-19-35(51)33(27-31)45(59)63-9)55(47(61)66-49(3,4)5)23-25-65-26-24-56(48(62)67-50(6,7)8)40-30(2)42(54-22-14-12-16-38(40)54)44(58)32-18-20-36(52)34(28-32)46(60)64-10;1-23-33(31-9-5-7-17-45(31)35(23)37(47)25-11-13-29(41)27(21-25)39(49)51-3)43-15-19-53-20-16-44-34-24(2)36(46-18-8-6-10-32(34)46)38(48)26-12-14-30(42)28(22-26)40(50)52-4;3-2(4,5)1(6)7/h11-22,27-28H,23-26,51-52H2,1-10H3;5-14,17-18,21-22,43-44H,15-16,19-20,41-42H2,1-4H3;(H,6,7)
• InChIKey: YBRPGDGRJVOMMF-UHFFFAOYSA-N
• XLogP: 14.39
• TPSA: 434.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 28
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1747.85
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

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'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylindolizine-3-carbonyl]benzoate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylindolizine-3-carbonyl]benzoate;2,2,2-trifluoroacetic acid (CID 158513736) is methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylindolizine-3-carbonyl]benzoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylindolizine-3-carbonyl]benzoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylindolizine-3-carbonyl]benzoate;2,2,2-trifluoroacetic acid is COC(=O)c1cc(C(=O)c2c(C)c(N(CCOCCN(C(=O)OC(C)(C)C)c3c(C)c(C(=O)c4ccc(N)c(C(=O)OC)c4)n4ccccc34)C(=O)OC(C)(C)C)c3ccccn23)ccc1N.COC(=O)c1cc(C(=O)c2c(C)c(NCCOCCNc3c(C)c(C(=O)c4ccc(N)c(C(=O)OC)c4)n4ccccc34)c3ccccn23)ccc1N.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylindolizine-3-carbonyl]benzoate;2,2,2-trifluoroacetic acid?

The InChIKey is YBRPGDGRJVOMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N6O11.C40H40N6O7.C2HF3O2/c1-29-39(37-15-11-13-21-53(37)41(29)43(57)31-17-19-35(51)33(27-31)45(59)63-9)55(47(61)66-49(3,4)5)23-25-65-26-24-56(48(62)67-50(6,7)8)40-30(2)42(54-22-14-12-16-38(40)54)44(58)32-18-20-36(52)34(28-32)46(60)64-10;1-23-33(31-9-5-7-17-45(31)35(23)37(47)25-11-13-29(41)27(21-25)39(49)51-3)43-15-19-53-20-16-44-34-24(2)36(46-18-8-6-10-32(34)46)38(48)26-12-14-30(42)28(22-26)40(50)52-4;3-2(4,5)1(6)7/h11-22,27-28H,23-26,51-52H2,1-10H3;5-14,17-18,21-22,43-44H,15-16,19-20,41-42H2,1-4H3;(H,6,7).

What are the key properties of methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylindolizine-3-carbonyl]benzoate;2,2,2-trifluoroacetic acid?

methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylindolizine-3-carbonyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 1747.85 g/mol, XLogP of 14.39, 28 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylindolizine-3-carbonyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158513736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).