sodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxybenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;methane;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;hydroxide

C115H98F3N18NaO26 — CID 159553554

About sodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxybenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;methane;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;hydroxide

sodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxybenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;methane;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;hydroxide (PubChem CID 159553554) has the molecular formula C115H98F3N18NaO26 and a molecular weight of 2228.13 g/mol. Its IUPAC name is sodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxybenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;methane;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;hydroxide.

Molecular Properties

• Compound Name: sodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxybenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;methane;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;hydroxide
• PubChem CID: 159553554
• Molecular Formula: C115H98F3N18NaO26
• Molecular Weight: 2228.13 g/mol
• Exact Mass: 2226.67
• IUPAC Name: sodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxybenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;methane;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;hydroxide
• SMILES: C.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(NC(=O)c2cccc(OCC(=O)NCCNC(=O)COc3cccc(C(=O)Nc4nc(C(=O)c5ccc(N)c(C(=O)O)c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(N)c(C(=O)O)c1.[Na+].[OH-]
• InChI: InChI=1S/C62H50F3N9O13.C52H43N9O12.CH4.Na.H2O/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;1-28-43(39-12-2-4-20-60(39)44(28)45(64)29-14-16-37(53)35(24-29)51(68)69)57-49(66)31-8-6-10-33(22-31)72-26-41(62)55-18-19-56-42(63)27-73-34-11-7-9-32(23-34)50(67)59-47-40-13-3-5-21-61(40)48(58-47)46(65)30-15-17-38(54)36(25-30)52(70)71;;;/h3-23,26-31,35H,24-25,32-34,66H2,1-2H3,(H,67,75)(H,68,76)(H,70,79)(H,72,80);2-17,20-25H,18-19,26-27,53-54H2,1H3,(H,55,62)(H,56,63)(H,57,66)(H,59,67)(H,68,69)(H,70,71);1H4;;1H2/q;;;+1;/p-1/b69-35+
• InChIKey: MFRVAQOCFOIUQU-NWMQDROBSA-M
• XLogP: 11.05
• TPSA: 638.27 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 42
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2228.13
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'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 sodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxybenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;methane;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;hydroxide?

The IUPAC name of sodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxybenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;methane;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;hydroxide (CID 159553554) is sodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxybenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;methane;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;hydroxide.

What is the SMILES notation for sodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxybenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;methane;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;hydroxide?

The canonical SMILES for sodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxybenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;methane;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;hydroxide is C.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(NC(=O)c2cccc(OCC(=O)NCCNC(=O)COc3cccc(C(=O)Nc4nc(C(=O)c5ccc(N)c(C(=O)O)c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(N)c(C(=O)O)c1.[Na+].[OH-].

What is the InChIKey of sodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxybenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;methane;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;hydroxide?

The InChIKey is MFRVAQOCFOIUQU-NWMQDROBSA-M. The full InChI is InChI=1S/C62H50F3N9O13.C52H43N9O12.CH4.Na.H2O/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;1-28-43(39-12-2-4-20-60(39)44(28)45(64)29-14-16-37(53)35(24-29)51(68)69)57-49(66)31-8-6-10-33(22-31)72-26-41(62)55-18-19-56-42(63)27-73-34-11-7-9-32(23-34)50(67)59-47-40-13-3-5-21-61(40)48(58-47)46(65)30-15-17-38(54)36(25-30)52(70)71;;;/h3-23,26-31,35H,24-25,32-34,66H2,1-2H3,(H,67,75)(H,68,76)(H,70,79)(H,72,80);2-17,20-25H,18-19,26-27,53-54H2,1H3,(H,55,62)(H,56,63)(H,57,66)(H,59,67)(H,68,69)(H,70,71);1H4;;1H2/q;;;+1;/p-1/b69-35+;;;;.

What are the key properties of sodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxybenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;methane;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;hydroxide?

sodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxybenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;methane;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;hydroxide has a molecular weight of 2228.13 g/mol, XLogP of 11.05, 42 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-amino-5-[1-[[3-[2-[2-[[2-[3-[[3-(4-amino-3-carboxybenzoyl)imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;methane;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;hydroxide is sourced from PubChem (CID 159553554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).