bis(2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid);2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoic acid;1,4-diaminobutoxy hypochlorite;4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methanol;4-[(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl-formylamino]-N-[5-(1,3-dioxoisoindol-2-yl)-1-methylperoxypentan-2-yl]benzamide;hydrogen sulfate;methane;methyl 2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoate;molecular hydrogen;pyrimidine-2,4,5,6-tetramine

C156H183Cl3N59O38S- — CID 161172627

About bis(2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid);2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoic acid;1,4-diaminobutoxy hypochlorite;4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methanol;4-[(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl-formylamino]-N-[5-(1,3-dioxoisoindol-2-yl)-1-methylperoxypentan-2-yl]benzamide;hydrogen sulfate;methane;methyl 2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoate;molecular hydrogen;pyrimidine-2,4,5,6-tetramine

bis(2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid);2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoic acid;1,4-diaminobutoxy hypochlorite;4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methanol;4-[(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl-formylamino]-N-[5-(1,3-dioxoisoindol-2-yl)-1-methylperoxypentan-2-yl]benzamide;hydrogen sulfate;methane;methyl 2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoate;molecular hydrogen;pyrimidine-2,4,5,6-tetramine (PubChem CID 161172627) has the molecular formula C156H183Cl3N59O38S- and a molecular weight of 3630.98 g/mol. Its IUPAC name is bis(2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid);2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoic acid;1,4-diaminobutoxy hypochlorite;4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methanol;4-[(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl-formylamino]-N-[5-(1,3-dioxoisoindol-2-yl)-1-methylperoxypentan-2-yl]benzamide;hydrogen sulfate;methane;methyl 2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoate;molecular hydrogen;pyrimidine-2,4,5,6-tetramine.

Molecular Properties

• Compound Name: bis(2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid);2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoic acid;1,4-diaminobutoxy hypochlorite;4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methanol;4-[(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl-formylamino]-N-[5-(1,3-dioxoisoindol-2-yl)-1-methylperoxypentan-2-yl]benzamide;hydrogen sulfate;methane;methyl 2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoate;molecular hydrogen;pyrimidine-2,4,5,6-tetramine
• PubChem CID: 161172627
• Molecular Formula: C156H183Cl3N59O38S-
• Molecular Weight: 3630.98 g/mol
• Exact Mass: 3627.30
• IUPAC Name: bis(2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid);2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoic acid;1,4-diaminobutoxy hypochlorite;4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methanol;4-[(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl-formylamino]-N-[5-(1,3-dioxoisoindol-2-yl)-1-methylperoxypentan-2-yl]benzamide;hydrogen sulfate;methane;methyl 2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoate;molecular hydrogen;pyrimidine-2,4,5,6-tetramine
• SMILES: C.C.COC(=O)C(CCCN1C(=O)c2ccccc2C1=O)NCl.COOCC(CCCN1C(=O)c2ccccc2C1=O)NC(=O)c1ccc(N(C=O)CC2CNc3nc(N)nc(N)c3N2)cc1.NCCCC(N)OOCl.Nc1nc(N)c(N)c(N)n1.Nc1nc(N)c2c(n1)NCC(CO)N2.Nc1nc(N)c2nc(CN(C=O)c3ccc(C(=O)O)cc3)cnc2n1.Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1.Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1.Nc1nc(N)c2nc(NCc3ccc(C(=O)O)cc3)cnc2n1.O=C(O)C(CCCN1C(=O)c2ccccc2C1=O)NCl.O=S(=O)([O-])O.[H][H]
• InChI: InChI=1S/C29H33N9O6.2C27H27N9O6.C15H13N7O3.C14H15ClN2O4.C14H13N7O2.C13H13ClN2O4.C7H12N6O.C4H11ClN2O2.C4H8N6.2CH4.H2O4S.H2/c1-43-44-15-18(5-4-12-38-27(41)21-6-2-3-7-22(21)28(38)42)34-26(40)17-8-10-20(11-9-17)37(16-39)14-19-13-32-25-23(33-19)24(30)35-29(31)36-25;2*28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40;16-12-11-13(21-15(17)20-12)18-5-9(19-11)6-22(7-23)10-3-1-8(2-4-10)14(24)25;1-21-14(20)11(16-15)7-4-8-17-12(18)9-5-2-3-6-10(9)13(17)19;15-11-10-12(21-14(16)20-11)18-6-9(19-10)17-5-7-1-3-8(4-2-7)13(22)23;14-15-10(13(19)20)6-3-7-16-11(17)8-4-1-2-5-9(8)12(16)18;8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4;5-9-8-4(7)2-1-3-6;5-1-2(6)9-4(8)10-3(1)7;;;1-5(2,3)4;/h2-3,6-11,16,18-19,33H,4-5,12-15H2,1H3,(H,34,40)(H5,30,31,32,35,36);2*1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36);1-5,7H,6H2,(H,24,25)(H4,16,17,18,20,21);2-3,5-6,11,16H,4,7-8H2,1H3;1-4,6H,5H2,(H,17,19)(H,22,23)(H4,15,16,18,20,21);1-2,4-5,10,15H,3,6-7H2,(H,19,20);3,11,14H,1-2H2,(H5,8,9,10,12,13);4H,1-3,6-7H2;5H2,(H6,6,7,8,9,10);2*1H4;(H2,1,2,3,4);1H/p-1
• InChIKey: RELKHIUKLJIGKN-UHFFFAOYSA-M
• XLogP: 6.06
• TPSA: 1580.45 Ų
• H-Bond Donors: 41
• H-Bond Acceptors: 79
• Rotatable Bonds: 64
• Heavy Atoms: 257
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3630.98
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	41
H-Bond Acceptors ≤ 10	79

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid);2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoic acid;1,4-diaminobutoxy hypochlorite;4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methanol;4-[(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl-formylamino]-N-[5-(1,3-dioxoisoindol-2-yl)-1-methylperoxypentan-2-yl]benzamide;hydrogen sulfate;methane;methyl 2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoate;molecular hydrogen;pyrimidine-2,4,5,6-tetramine?

The IUPAC name of bis(2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid);2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoic acid;1,4-diaminobutoxy hypochlorite;4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methanol;4-[(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl-formylamino]-N-[5-(1,3-dioxoisoindol-2-yl)-1-methylperoxypentan-2-yl]benzamide;hydrogen sulfate;methane;methyl 2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoate;molecular hydrogen;pyrimidine-2,4,5,6-tetramine (CID 161172627) is bis(2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid);2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoic acid;1,4-diaminobutoxy hypochlorite;4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methanol;4-[(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl-formylamino]-N-[5-(1,3-dioxoisoindol-2-yl)-1-methylperoxypentan-2-yl]benzamide;hydrogen sulfate;methane;methyl 2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoate;molecular hydrogen;pyrimidine-2,4,5,6-tetramine.

What is the SMILES notation for bis(2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid);2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoic acid;1,4-diaminobutoxy hypochlorite;4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methanol;4-[(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl-formylamino]-N-[5-(1,3-dioxoisoindol-2-yl)-1-methylperoxypentan-2-yl]benzamide;hydrogen sulfate;methane;methyl 2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoate;molecular hydrogen;pyrimidine-2,4,5,6-tetramine?

The canonical SMILES for bis(2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid);2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoic acid;1,4-diaminobutoxy hypochlorite;4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methanol;4-[(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl-formylamino]-N-[5-(1,3-dioxoisoindol-2-yl)-1-methylperoxypentan-2-yl]benzamide;hydrogen sulfate;methane;methyl 2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoate;molecular hydrogen;pyrimidine-2,4,5,6-tetramine is C.C.COC(=O)C(CCCN1C(=O)c2ccccc2C1=O)NCl.COOCC(CCCN1C(=O)c2ccccc2C1=O)NC(=O)c1ccc(N(C=O)CC2CNc3nc(N)nc(N)c3N2)cc1.NCCCC(N)OOCl.Nc1nc(N)c(N)c(N)n1.Nc1nc(N)c2c(n1)NCC(CO)N2.Nc1nc(N)c2nc(CN(C=O)c3ccc(C(=O)O)cc3)cnc2n1.Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1.Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1.Nc1nc(N)c2nc(NCc3ccc(C(=O)O)cc3)cnc2n1.O=C(O)C(CCCN1C(=O)c2ccccc2C1=O)NCl.O=S(=O)([O-])O.[H][H].

What is the InChIKey of bis(2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid);2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoic acid;1,4-diaminobutoxy hypochlorite;4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methanol;4-[(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl-formylamino]-N-[5-(1,3-dioxoisoindol-2-yl)-1-methylperoxypentan-2-yl]benzamide;hydrogen sulfate;methane;methyl 2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoate;molecular hydrogen;pyrimidine-2,4,5,6-tetramine?

The InChIKey is RELKHIUKLJIGKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33N9O6.2C27H27N9O6.C15H13N7O3.C14H15ClN2O4.C14H13N7O2.C13H13ClN2O4.C7H12N6O.C4H11ClN2O2.C4H8N6.2CH4.H2O4S.H2/c1-43-44-15-18(5-4-12-38-27(41)21-6-2-3-7-22(21)28(38)42)34-26(40)17-8-10-20(11-9-17)37(16-39)14-19-13-32-25-23(33-19)24(30)35-29(31)36-25;2*28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40;16-12-11-13(21-15(17)20-12)18-5-9(19-11)6-22(7-23)10-3-1-8(2-4-10)14(24)25;1-21-14(20)11(16-15)7-4-8-17-12(18)9-5-2-3-6-10(9)13(17)19;15-11-10-12(21-14(16)20-11)18-6-9(19-10)17-5-7-1-3-8(4-2-7)13(22)23;14-15-10(13(19)20)6-3-7-16-11(17)8-4-1-2-5-9(8)12(16)18;8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4;5-9-8-4(7)2-1-3-6;5-1-2(6)9-4(8)10-3(1)7;;;1-5(2,3)4;/h2-3,6-11,16,18-19,33H,4-5,12-15H2,1H3,(H,34,40)(H5,30,31,32,35,36);2*1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36);1-5,7H,6H2,(H,24,25)(H4,16,17,18,20,21);2-3,5-6,11,16H,4,7-8H2,1H3;1-4,6H,5H2,(H,17,19)(H,22,23)(H4,15,16,18,20,21);1-2,4-5,10,15H,3,6-7H2,(H,19,20);3,11,14H,1-2H2,(H5,8,9,10,12,13);4H,1-3,6-7H2;5H2,(H6,6,7,8,9,10);2*1H4;(H2,1,2,3,4);1H/p-1.

What are the key properties of bis(2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid);2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoic acid;1,4-diaminobutoxy hypochlorite;4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methanol;4-[(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl-formylamino]-N-[5-(1,3-dioxoisoindol-2-yl)-1-methylperoxypentan-2-yl]benzamide;hydrogen sulfate;methane;methyl 2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoate;molecular hydrogen;pyrimidine-2,4,5,6-tetramine?

bis(2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid);2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoic acid;1,4-diaminobutoxy hypochlorite;4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methanol;4-[(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl-formylamino]-N-[5-(1,3-dioxoisoindol-2-yl)-1-methylperoxypentan-2-yl]benzamide;hydrogen sulfate;methane;methyl 2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoate;molecular hydrogen;pyrimidine-2,4,5,6-tetramine has a molecular weight of 3630.98 g/mol, XLogP of 6.06, 64 rotatable bonds, 41 hydrogen bond donors, and 79 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid);2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoic acid;1,4-diaminobutoxy hypochlorite;4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoic acid;(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methanol;4-[(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl-formylamino]-N-[5-(1,3-dioxoisoindol-2-yl)-1-methylperoxypentan-2-yl]benzamide;hydrogen sulfate;methane;methyl 2-(chloroamino)-5-(1,3-dioxoisoindol-2-yl)pentanoate;molecular hydrogen;pyrimidine-2,4,5,6-tetramine is sourced from PubChem (CID 161172627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).