amino formate;benzyl 5-[2-methyl-1-[[3-[2-[[3-[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;5-[1-[[3-[2-[[3-[2-[3-[[3-[3-carboxy-4-(trifluoromethoxymethylideneamino)benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid

C133H107F12N17O30 — CID 157094670

About amino formate;benzyl 5-[2-methyl-1-[[3-[2-[[3-[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;5-[1-[[3-[2-[[3-[2-[3-[[3-[3-carboxy-4-(trifluoromethoxymethylideneamino)benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid

amino formate;benzyl 5-[2-methyl-1-[[3-[2-[[3-[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;5-[1-[[3-[2-[[3-[2-[3-[[3-[3-carboxy-4-(trifluoromethoxymethylideneamino)benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 157094670) has the molecular formula C133H107F12N17O30 and a molecular weight of 2651.38 g/mol. Its IUPAC name is amino formate;benzyl 5-[2-methyl-1-[[3-[2-[[3-[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;5-[1-[[3-[2-[[3-[2-[3-[[3-[3-carboxy-4-(trifluoromethoxymethylideneamino)benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

• Compound Name: amino formate;benzyl 5-[2-methyl-1-[[3-[2-[[3-[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;5-[1-[[3-[2-[[3-[2-[3-[[3-[3-carboxy-4-(trifluoromethoxymethylideneamino)benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid
• PubChem CID: 157094670
• Molecular Formula: C133H107F12N17O30
• Molecular Weight: 2651.38 g/mol
• Exact Mass: 2649.72
• IUPAC Name: amino formate;benzyl 5-[2-methyl-1-[[3-[2-[[3-[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;5-[1-[[3-[2-[[3-[2-[3-[[3-[3-carboxy-4-(trifluoromethoxymethylideneamino)benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid
• SMILES: Cc1c(NC(=O)c2cccc(OCCNC(=O)CC(=O)NCCOc3cccc(C(=O)Nc4c(C)c(C(=O)c5ccc(NC(=O)C(F)(F)F)c(C(=O)O)c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(/N=C/OC(F)(F)F)c(C(=O)O)c1.Cc1c(NC(=O)c2cccc(OCCNC(=O)CC(=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.NOC=O
• InChI: InChI=1S/C73H58F6N8O14.C59H46F6N8O14.CH3NO2/c1-43-61(57-23-9-11-31-86(57)63(43)65(90)47-25-27-55(82-42-101-73(77,78)79)53(37-47)69(94)99-40-45-15-5-3-6-16-45)84-67(92)49-19-13-21-51(35-49)97-33-29-80-59(88)39-60(89)81-30-34-98-52-22-14-20-50(36-52)68(93)85-62-44(2)64(87-32-12-10-24-58(62)87)66(91)48-26-28-56(83-71(96)72(74,75)76)54(38-48)70(95)100-41-46-17-7-4-8-18-46;1-31-47(43-13-3-5-21-72(43)49(31)51(76)33-15-17-41(39(27-33)55(80)81)68-30-87-59(63,64)65)70-53(78)35-9-7-11-37(25-35)85-23-19-66-45(74)29-46(75)67-20-24-86-38-12-8-10-36(26-38)54(79)71-48-32(2)50(73-22-6-4-14-44(48)73)52(77)34-16-18-42(40(28-34)56(82)83)69-57(84)58(60,61)62;2-4-1-3/h3-28,31-32,35-38,42H,29-30,33-34,39-41H2,1-2H3,(H,80,88)(H,81,89)(H,83,96)(H,84,92)(H,85,93);3-18,21-22,25-28,30H,19-20,23-24,29H2,1-2H3,(H,66,74)(H,67,75)(H,69,84)(H,70,78)(H,71,79)(H,80,81)(H,82,83);1H,2H2/b82-42+;68-30+
• InChIKey: AFBJUCPJPLCPOC-YTNOJUNISA-N
• XLogP: 20.25
• TPSA: 636.54 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 35
• Rotatable Bonds: 51
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2651.38
LogP ≤ 5	20.25
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 amino formate;benzyl 5-[2-methyl-1-[[3-[2-[[3-[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;5-[1-[[3-[2-[[3-[2-[3-[[3-[3-carboxy-4-(trifluoromethoxymethylideneamino)benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid?

The IUPAC name of amino formate;benzyl 5-[2-methyl-1-[[3-[2-[[3-[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;5-[1-[[3-[2-[[3-[2-[3-[[3-[3-carboxy-4-(trifluoromethoxymethylideneamino)benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 157094670) is amino formate;benzyl 5-[2-methyl-1-[[3-[2-[[3-[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;5-[1-[[3-[2-[[3-[2-[3-[[3-[3-carboxy-4-(trifluoromethoxymethylideneamino)benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid.

What is the SMILES notation for amino formate;benzyl 5-[2-methyl-1-[[3-[2-[[3-[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;5-[1-[[3-[2-[[3-[2-[3-[[3-[3-carboxy-4-(trifluoromethoxymethylideneamino)benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid?

The canonical SMILES for amino formate;benzyl 5-[2-methyl-1-[[3-[2-[[3-[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;5-[1-[[3-[2-[[3-[2-[3-[[3-[3-carboxy-4-(trifluoromethoxymethylideneamino)benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid is Cc1c(NC(=O)c2cccc(OCCNC(=O)CC(=O)NCCOc3cccc(C(=O)Nc4c(C)c(C(=O)c5ccc(NC(=O)C(F)(F)F)c(C(=O)O)c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(/N=C/OC(F)(F)F)c(C(=O)O)c1.Cc1c(NC(=O)c2cccc(OCCNC(=O)CC(=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.NOC=O.

What is the InChIKey of amino formate;benzyl 5-[2-methyl-1-[[3-[2-[[3-[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;5-[1-[[3-[2-[[3-[2-[3-[[3-[3-carboxy-4-(trifluoromethoxymethylideneamino)benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid?

The InChIKey is AFBJUCPJPLCPOC-YTNOJUNISA-N. The full InChI is InChI=1S/C73H58F6N8O14.C59H46F6N8O14.CH3NO2/c1-43-61(57-23-9-11-31-86(57)63(43)65(90)47-25-27-55(82-42-101-73(77,78)79)53(37-47)69(94)99-40-45-15-5-3-6-16-45)84-67(92)49-19-13-21-51(35-49)97-33-29-80-59(88)39-60(89)81-30-34-98-52-22-14-20-50(36-52)68(93)85-62-44(2)64(87-32-12-10-24-58(62)87)66(91)48-26-28-56(83-71(96)72(74,75)76)54(38-48)70(95)100-41-46-17-7-4-8-18-46;1-31-47(43-13-3-5-21-72(43)49(31)51(76)33-15-17-41(39(27-33)55(80)81)68-30-87-59(63,64)65)70-53(78)35-9-7-11-37(25-35)85-23-19-66-45(74)29-46(75)67-20-24-86-38-12-8-10-36(26-38)54(79)71-48-32(2)50(73-22-6-4-14-44(48)73)52(77)34-16-18-42(40(28-34)56(82)83)69-57(84)58(60,61)62;2-4-1-3/h3-28,31-32,35-38,42H,29-30,33-34,39-41H2,1-2H3,(H,80,88)(H,81,89)(H,83,96)(H,84,92)(H,85,93);3-18,21-22,25-28,30H,19-20,23-24,29H2,1-2H3,(H,66,74)(H,67,75)(H,69,84)(H,70,78)(H,71,79)(H,80,81)(H,82,83);1H,2H2/b82-42+;68-30+;.

What are the key properties of amino formate;benzyl 5-[2-methyl-1-[[3-[2-[[3-[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;5-[1-[[3-[2-[[3-[2-[3-[[3-[3-carboxy-4-(trifluoromethoxymethylideneamino)benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid?

amino formate;benzyl 5-[2-methyl-1-[[3-[2-[[3-[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;5-[1-[[3-[2-[[3-[2-[3-[[3-[3-carboxy-4-(trifluoromethoxymethylideneamino)benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 2651.38 g/mol, XLogP of 20.25, 51 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for amino formate;benzyl 5-[2-methyl-1-[[3-[2-[[3-[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;5-[1-[[3-[2-[[3-[2-[3-[[3-[3-carboxy-4-(trifluoromethoxymethylideneamino)benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid is sourced from PubChem (CID 157094670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).