benzyl 5-[2-methyl-1-[[3-[2-[[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]methylamino]-2-oxoethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;2-[3-[[3-[3-benzylperoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetic acid;methanediamine

C107H86F9N13O23 — CID 90988459

About benzyl 5-[2-methyl-1-[[3-[2-[[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]methylamino]-2-oxoethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;2-[3-[[3-[3-benzylperoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetic acid;methanediamine

benzyl 5-[2-methyl-1-[[3-[2-[[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]methylamino]-2-oxoethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;2-[3-[[3-[3-benzylperoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetic acid;methanediamine (PubChem CID 90988459) has the molecular formula C107H86F9N13O23 and a molecular weight of 2092.91 g/mol. Its IUPAC name is benzyl 5-[2-methyl-1-[[3-[2-[[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]methylamino]-2-oxoethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;2-[3-[[3-[3-benzylperoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetic acid;methanediamine.

Molecular Properties

• Compound Name: benzyl 5-[2-methyl-1-[[3-[2-[[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]methylamino]-2-oxoethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;2-[3-[[3-[3-benzylperoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetic acid;methanediamine
• PubChem CID: 90988459
• Molecular Formula: C107H86F9N13O23
• Molecular Weight: 2092.91 g/mol
• Exact Mass: 2091.58
• IUPAC Name: benzyl 5-[2-methyl-1-[[3-[2-[[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]methylamino]-2-oxoethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;2-[3-[[3-[3-benzylperoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetic acid;methanediamine
• SMILES: Cc1c(NC(=O)c2cccc(OCC(=O)NCNC(=O)COc3cccc(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(NC(=O)C(F)(F)F)c(C(=O)OOCc2ccccc2)c1.NCN
• InChI: InChI=1S/C71H54F6N8O14.C35H26F3N3O9.CH6N2/c1-41-59(55-23-9-11-29-84(55)61(41)63(88)45-25-27-53(80-40-99-71(75,76)77)51(33-45)67(92)97-35-43-15-5-3-6-16-43)82-65(90)47-19-13-21-49(31-47)95-37-57(86)78-39-79-58(87)38-96-50-22-14-20-48(32-50)66(91)83-60-42(2)62(85-30-12-10-24-56(60)85)64(89)46-26-28-54(81-69(94)70(72,73)74)52(34-46)68(93)98-36-44-17-7-4-8-18-44;1-20-29(40-32(45)23-10-7-11-24(16-23)48-19-28(42)43)27-12-5-6-15-41(27)30(20)31(44)22-13-14-26(39-34(47)35(36,37)38)25(17-22)33(46)50-49-18-21-8-3-2-4-9-21;2-1-3/h3-34,40H,35-39H2,1-2H3,(H,78,86)(H,79,87)(H,81,94)(H,82,90)(H,83,91);2-17H,18-19H2,1H3,(H,39,47)(H,40,45)(H,42,43);1-3H2/b80-40+
• InChIKey: FOFOQRPQHTXMPW-XLYONIQZSA-N
• XLogP: 16.68
• TPSA: 494.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 37
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2092.91
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[2-methyl-1-[[3-[2-[[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]methylamino]-2-oxoethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;2-[3-[[3-[3-benzylperoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetic acid;methanediamine?

The IUPAC name of benzyl 5-[2-methyl-1-[[3-[2-[[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]methylamino]-2-oxoethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;2-[3-[[3-[3-benzylperoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetic acid;methanediamine (CID 90988459) is benzyl 5-[2-methyl-1-[[3-[2-[[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]methylamino]-2-oxoethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;2-[3-[[3-[3-benzylperoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetic acid;methanediamine.

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

The canonical SMILES for benzyl 5-[2-methyl-1-[[3-[2-[[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]methylamino]-2-oxoethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;2-[3-[[3-[3-benzylperoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetic acid;methanediamine is Cc1c(NC(=O)c2cccc(OCC(=O)NCNC(=O)COc3cccc(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(NC(=O)C(F)(F)F)c(C(=O)OOCc2ccccc2)c1.NCN.

What is the InChIKey of benzyl 5-[2-methyl-1-[[3-[2-[[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]methylamino]-2-oxoethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;2-[3-[[3-[3-benzylperoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetic acid;methanediamine?

The InChIKey is FOFOQRPQHTXMPW-XLYONIQZSA-N. The full InChI is InChI=1S/C71H54F6N8O14.C35H26F3N3O9.CH6N2/c1-41-59(55-23-9-11-29-84(55)61(41)63(88)45-25-27-53(80-40-99-71(75,76)77)51(33-45)67(92)97-35-43-15-5-3-6-16-43)82-65(90)47-19-13-21-49(31-47)95-37-57(86)78-39-79-58(87)38-96-50-22-14-20-48(32-50)66(91)83-60-42(2)62(85-30-12-10-24-56(60)85)64(89)46-26-28-54(81-69(94)70(72,73)74)52(34-46)68(93)98-36-44-17-7-4-8-18-44;1-20-29(40-32(45)23-10-7-11-24(16-23)48-19-28(42)43)27-12-5-6-15-41(27)30(20)31(44)22-13-14-26(39-34(47)35(36,37)38)25(17-22)33(46)50-49-18-21-8-3-2-4-9-21;2-1-3/h3-34,40H,35-39H2,1-2H3,(H,78,86)(H,79,87)(H,81,94)(H,82,90)(H,83,91);2-17H,18-19H2,1H3,(H,39,47)(H,40,45)(H,42,43);1-3H2/b80-40+;;.

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

benzyl 5-[2-methyl-1-[[3-[2-[[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]methylamino]-2-oxoethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;2-[3-[[3-[3-benzylperoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetic acid;methanediamine has a molecular weight of 2092.91 g/mol, XLogP of 16.68, 37 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[2-methyl-1-[[3-[2-[[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]methylamino]-2-oxoethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoate;2-[3-[[3-[3-benzylperoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]-2-methylindolizin-1-yl]carbamoyl]phenoxy]acetic acid;methanediamine is sourced from PubChem (CID 90988459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).