disodium;2-amino-5-[1-[2-[2-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoic acid;2-amino-5-[1-[[3-[2-[[3-[2-[3-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;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;methane;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;dihydroxide

C194H180F6N28Na2O42 — CID 159163945

IUPACdisodium;2-amino-5-[1-[2-[2-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoic acid;2-amino-5-[1-[[3-[2-[[3-[2-[3-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;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;methane;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;dihydroxide
SMILESC.C.COC(=O)c1cc(C(=O)c2c(C)c(NCCOCCNc3c(C)c(C(=O)c4ccc(N)c(C(=O)OC)c4)n4ccccc34)c3ccccn23)ccc1N.Cc1c(NC(=O)c2cccc(OCCNC(=O)CC(=O)NCCOc3cccc(C(=O)Nc4c(C)c(C(=O)c5ccc(N)c(C(=O)O)c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(N)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)O)c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(/N=C/OC(F)(F)F)c(C(=O)O)c1.Cc1c(NCCOCCNc2c(C)c(C(=O)c3ccc(N)c(C(=O)O)c3)n3ccccc23)c2ccccn2c1C(=O)c1ccc(N)c(C(=O)O)c1.[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C59H46F6N8O14.C55H48N8O12.C40H40N6O7.C38H36N6O7.2CH4.2Na.2H2O/c1-31-47(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;1-30-46(42-13-3-5-21-62(42)48(30)50(66)32-15-17-40(56)38(27-32)54(70)71)60-52(68)34-9-7-11-36(25-34)74-23-19-58-44(64)29-45(65)59-20-24-75-37-12-8-10-35(26-37)53(69)61-47-31(2)49(63-22-6-4-14-43(47)63)51(67)33-16-18-41(57)39(28-33)55(72)73;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;1-21-31(29-7-3-5-15-43(29)33(21)35(45)23-9-11-27(39)25(19-23)37(47)48)41-13-17-51-18-14-42-32-22(2)34(44-16-6-4-8-30(32)44)36(46)24-10-12-28(40)26(20-24)38(49)50;;;;;;/h3-18,21-22,25-28,30H,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);3-18,21-22,25-28H,19-20,23-24,29,56-57H2,1-2H3,(H,58,64)(H,59,65)(H,60,68)(H,61,69)(H,70,71)(H,72,73);5-14,17-18,21-22,43-44H,15-16,19-20,41-42H2,1-4H3;3-12,15-16,19-20,41-42H,13-14,17-18,39-40H2,1-2H3,(H,47,48)(H,49,50);2*1H4;;;2*1H2/q;;;;;;2*+1;;/p-2/b68-30+;;;;;;;;;
InChIKeyKKVKYBAWJUBLMD-YOQHHFQSSA-L
MW3735.70 g/mol
LogP21.21
Rot. Bonds71

About disodium;2-amino-5-[1-[2-[2-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoic acid;2-amino-5-[1-[[3-[2-[[3-[2-[3-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;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;methane;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;dihydroxide

disodium;2-amino-5-[1-[2-[2-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoic acid;2-amino-5-[1-[[3-[2-[[3-[2-[3-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;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;methane;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;dihydroxide (PubChem CID 159163945) has the molecular formula C194H180F6N28Na2O42 and a molecular weight of 3735.70 g/mol. Its IUPAC name is disodium;2-amino-5-[1-[2-[2-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoic acid;2-amino-5-[1-[[3-[2-[[3-[2-[3-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;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;methane;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;dihydroxide.

Molecular Properties

Compound Namedisodium;2-amino-5-[1-[2-[2-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoic acid;2-amino-5-[1-[[3-[2-[[3-[2-[3-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;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;methane;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;dihydroxide
PubChem CID159163945
Molecular FormulaC194H180F6N28Na2O42
Molecular Weight3735.70 g/mol
Exact Mass3733.25
IUPAC Namedisodium;2-amino-5-[1-[2-[2-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoic acid;2-amino-5-[1-[[3-[2-[[3-[2-[3-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;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;methane;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;dihydroxide
SMILESC.C.COC(=O)c1cc(C(=O)c2c(C)c(NCCOCCNc3c(C)c(C(=O)c4ccc(N)c(C(=O)OC)c4)n4ccccc34)c3ccccn23)ccc1N.Cc1c(NC(=O)c2cccc(OCCNC(=O)CC(=O)NCCOc3cccc(C(=O)Nc4c(C)c(C(=O)c5ccc(N)c(C(=O)O)c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(N)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)O)c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(/N=C/OC(F)(F)F)c(C(=O)O)c1.Cc1c(NCCOCCNc2c(C)c(C(=O)c3ccc(N)c(C(=O)O)c3)n3ccccc23)c2ccccn2c1C(=O)c1ccc(N)c(C(=O)O)c1.[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C59H46F6N8O14.C55H48N8O12.C40H40N6O7.C38H36N6O7.2CH4.2Na.2H2O/c1-31-47(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;1-30-46(42-13-3-5-21-62(42)48(30)50(66)32-15-17-40(56)38(27-32)54(70)71)60-52(68)34-9-7-11-36(25-34)74-23-19-58-44(64)29-45(65)59-20-24-75-37-12-8-10-35(26-37)53(69)61-47-31(2)49(63-22-6-4-14-43(47)63)51(67)33-16-18-41(57)39(28-33)55(72)73;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;1-21-31(29-7-3-5-15-43(29)33(21)35(45)23-9-11-27(39)25(19-23)37(47)48)41-13-17-51-18-14-42-32-22(2)34(44-16-6-4-8-30(32)44)36(46)24-10-12-28(40)26(20-24)38(49)50;;;;;;/h3-18,21-22,25-28,30H,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);3-18,21-22,25-28H,19-20,23-24,29,56-57H2,1-2H3,(H,58,64)(H,59,65)(H,60,68)(H,61,69)(H,70,71)(H,72,73);5-14,17-18,21-22,43-44H,15-16,19-20,41-42H2,1-4H3;3-12,15-16,19-20,41-42H,13-14,17-18,39-40H2,1-2H3,(H,47,48)(H,49,50);2*1H4;;;2*1H2/q;;;;;;2*+1;;/p-2/b68-30+;;;;;;;;;
InChIKeyKKVKYBAWJUBLMD-YOQHHFQSSA-L
XLogP21.21
TPSA1051.35 Ų
H-Bond Donors25
H-Bond Acceptors55
Rotatable Bonds71
Heavy Atoms272
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003735.70
LogP ≤ 521.21
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1055

Analyze disodium;2-amino-5-[1-[2-[2-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoic acid;2-amino-5-[1-[[3-[2-[[3-[2-[3-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;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;methane;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;dihydroxide with MolForge

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Related Compounds

Benzyl 5-({1-[(3-{2-[(tert-butoxycarbonyl)amino]ethoxy}benzoyl)amino]-2-methylindolizin-3-yl}carbonyl)-2-[(trifluoroacetyl)amino]benzoate
CID 57500372
Benzyl 5-[(1-{[3-(2-aminoethoxy)benzoyl]amino}-2-methylindolizin-3-yl)carbonyl]-2-[(trifluoroacetyl)amino]benzoate
CID 57500374
Benzyl 5-{[1-({3-[2-(glycylamino)ethoxy]-benzoyl}amino)-2-methylindolizin-3-yl]carbonyl}-2-[(trifluoroacetyl)amino]benzoate
CID 57500393
Benzyl 5-{[1-({3-[2-({[({3-[(3-{3-[(benzyl-oxy)carbonyl]-4-[(trifluoroacetyl)amino]benzoyl}-2-methylindolizin-1-yl)carbamoyl]phenoxy}acetyl)amino]acetyl}-amino)ethoxy]benzoyl}amino)-2-methylindolizin-3-yl]-carbonyl}-2-[(trifluoroacetyl)amino]benzoate
CID 57500394
3-[2-[2-[[2-[3-[[2-Methyl-3-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid
CID 57500405
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
CID 57614292
3-[2-[2-[[2-[3-[[2-Methyl-3-[3-phenylmethoxycarbonyl-4-(trifluoromethoxymethylideneamino)benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]benzoic acid
CID 57614300
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 57614301
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
CID 57614302
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
CID 57614318
5-[1-[[3-(2-Aminoethoxy)benzoyl]amino]-2-methylindolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 87261220
5-[2-Methyl-1-[[3-[2-[[2-[[2-[3-[[2-methyl-3-[3-phenylmethoxycarbonyl-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]indolizin-1-yl]carbamoyl]phenoxy]acetyl]amino]acetyl]amino]ethoxy]benzoyl]amino]indolizine-3-carbonyl]-2-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 87261235

Frequently Asked Questions

What is the IUPAC name of disodium;2-amino-5-[1-[2-[2-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoic acid;2-amino-5-[1-[[3-[2-[[3-[2-[3-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;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;methane;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;dihydroxide?
The IUPAC name of disodium;2-amino-5-[1-[2-[2-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoic acid;2-amino-5-[1-[[3-[2-[[3-[2-[3-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;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;methane;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;dihydroxide (CID 159163945) is disodium;2-amino-5-[1-[2-[2-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoic acid;2-amino-5-[1-[[3-[2-[[3-[2-[3-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;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;methane;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;dihydroxide.
What is the SMILES notation for disodium;2-amino-5-[1-[2-[2-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoic acid;2-amino-5-[1-[[3-[2-[[3-[2-[3-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;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;methane;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;dihydroxide?
The canonical SMILES for disodium;2-amino-5-[1-[2-[2-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoic acid;2-amino-5-[1-[[3-[2-[[3-[2-[3-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;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;methane;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;dihydroxide is C.C.COC(=O)c1cc(C(=O)c2c(C)c(NCCOCCNc3c(C)c(C(=O)c4ccc(N)c(C(=O)OC)c4)n4ccccc34)c3ccccn23)ccc1N.Cc1c(NC(=O)c2cccc(OCCNC(=O)CC(=O)NCCOc3cccc(C(=O)Nc4c(C)c(C(=O)c5ccc(N)c(C(=O)O)c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(N)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)O)c5)n5ccccc45)c3)c2)c2ccccn2c1C(=O)c1ccc(/N=C/OC(F)(F)F)c(C(=O)O)c1.Cc1c(NCCOCCNc2c(C)c(C(=O)c3ccc(N)c(C(=O)O)c3)n3ccccc23)c2ccccn2c1C(=O)c1ccc(N)c(C(=O)O)c1.[Na+].[Na+].[OH-].[OH-].
What is the InChIKey of disodium;2-amino-5-[1-[2-[2-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoic acid;2-amino-5-[1-[[3-[2-[[3-[2-[3-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;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;methane;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;dihydroxide?
The InChIKey is KKVKYBAWJUBLMD-YOQHHFQSSA-L. The full InChI is InChI=1S/C59H46F6N8O14.C55H48N8O12.C40H40N6O7.C38H36N6O7.2CH4.2Na.2H2O/c1-31-47(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;1-30-46(42-13-3-5-21-62(42)48(30)50(66)32-15-17-40(56)38(27-32)54(70)71)60-52(68)34-9-7-11-36(25-34)74-23-19-58-44(64)29-45(65)59-20-24-75-37-12-8-10-35(26-37)53(69)61-47-31(2)49(63-22-6-4-14-43(47)63)51(67)33-16-18-41(57)39(28-33)55(72)73;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;1-21-31(29-7-3-5-15-43(29)33(21)35(45)23-9-11-27(39)25(19-23)37(47)48)41-13-17-51-18-14-42-32-22(2)34(44-16-6-4-8-30(32)44)36(46)24-10-12-28(40)26(20-24)38(49)50;;;;;;/h3-18,21-22,25-28,30H,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);3-18,21-22,25-28H,19-20,23-24,29,56-57H2,1-2H3,(H,58,64)(H,59,65)(H,60,68)(H,61,69)(H,70,71)(H,72,73);5-14,17-18,21-22,43-44H,15-16,19-20,41-42H2,1-4H3;3-12,15-16,19-20,41-42H,13-14,17-18,39-40H2,1-2H3,(H,47,48)(H,49,50);2*1H4;;;2*1H2/q;;;;;;2*+1;;/p-2/b68-30+;;;;;;;;;.
What are the key properties of disodium;2-amino-5-[1-[2-[2-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoic acid;2-amino-5-[1-[[3-[2-[[3-[2-[3-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;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;methane;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;dihydroxide?
disodium;2-amino-5-[1-[2-[2-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoic acid;2-amino-5-[1-[[3-[2-[[3-[2-[3-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;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;methane;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;dihydroxide has a molecular weight of 3735.70 g/mol, XLogP of 21.21, 71 rotatable bonds, 25 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-amino-5-[1-[2-[2-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoic acid;2-amino-5-[1-[[3-[2-[[3-[2-[3-[[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]carbamoyl]phenoxy]ethylamino]-3-oxopropanoyl]amino]ethoxy]benzoyl]amino]-2-methylindolizine-3-carbonyl]benzoic acid;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;methane;methyl 2-amino-5-[1-[2-[2-[[3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizin-1-yl]amino]ethoxy]ethylamino]-2-methylindolizine-3-carbonyl]benzoate;dihydroxide is sourced from PubChem (CID 159163945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).