4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoic acid;methyl (2S)-8-(2-aminoethoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoate;methyl (2S)-8-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-5-oxo-2-[[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]octanoate;4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid

C175H201F18N51O46 — CID 159007314

About 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoic acid;methyl (2S)-8-(2-aminoethoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoate;methyl (2S)-8-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-5-oxo-2-[[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]octanoate;4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoic acid;methyl (2S)-8-(2-aminoethoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoate;methyl (2S)-8-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-5-oxo-2-[[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]octanoate;4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 159007314) has the molecular formula C175H201F18N51O46 and a molecular weight of 4096.81 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoic acid;methyl (2S)-8-(2-aminoethoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoate;methyl (2S)-8-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-5-oxo-2-[[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]octanoate;4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoic acid;methyl (2S)-8-(2-aminoethoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoate;methyl (2S)-8-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-5-oxo-2-[[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]octanoate;4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
• PubChem CID: 159007314
• Molecular Formula: C175H201F18N51O46
• Molecular Weight: 4096.81 g/mol
• Exact Mass: 4094.47
• IUPAC Name: 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoic acid;methyl (2S)-8-(2-aminoethoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoate;methyl (2S)-8-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-5-oxo-2-[[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]octanoate;4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
• SMILES: CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)CCN=[N+]=[N-])C(=O)CCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.COC(=O)[C@H](CCC(=O)CCCOCCCC(=O)OC(C)(C)C)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(F)(F)F)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(=O)CCCOCCCC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCN=[N+]=[N-])NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(=O)CCCOCCN)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.O=C(O)c1ccc(N(Cc2cnc3nc(NC(=O)C(F)(F)F)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C42H55F3N12O11.C39H54N12O10.C35H39F6N7O10.C27H31F3N8O7.C18H10F6N6O5.C14H12N6O3/c1-41(2,3)68-40(65)48-19-6-5-10-29(52-32(60)18-20-50-56-47)31(59)11-8-22-67-21-7-9-28(58)16-17-30(37(63)66-4)53-35(61)25-12-14-27(15-13-25)57(38(64)42(43,44)45)24-26-23-49-34-33(51-26)36(62)55-39(46)54-34;1-39(2,3)61-38(59)42-18-5-4-9-28(47-31(54)17-19-45-51-41)30(53)10-7-21-60-20-6-8-27(52)15-16-29(36(57)58)48-34(55)24-11-13-25(14-12-24)43-22-26-23-44-33-32(46-26)35(56)50-37(40)49-33;1-33(2,3)58-24(50)8-6-16-57-15-5-7-22(49)13-14-23(29(53)56-4)44-27(51)19-9-11-21(12-10-19)48(31(55)35(39,40)41)18-20-17-42-26-25(43-20)28(52)46-32(45-26)47-30(54)34(36,37)38;1-44-24(42)19(9-8-18(39)3-2-11-45-12-10-31)35-22(40)15-4-6-17(7-5-15)38(25(43)27(28,29)30)14-16-13-33-21-20(34-16)23(41)37-26(32)36-21;19-17(20,21)14(34)29-16-27-11-10(12(31)28-16)26-8(5-25-11)6-30(15(35)18(22,23)24)9-3-1-7(2-4-9)13(32)33;15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h12-15,23,29-30H,5-11,16-22,24H2,1-4H3,(H,48,65)(H,52,60)(H,53,61)(H3,46,49,54,55,62);11-14,23,28-29,43H,4-10,15-22H2,1-3H3,(H,42,59)(H,47,54)(H,48,55)(H,57,58)(H3,40,44,49,50,56);9-12,17,23H,5-8,13-16,18H2,1-4H3,(H,44,51)(H2,42,45,46,47,52,54);4-7,13,19H,2-3,8-12,14,31H2,1H3,(H,35,40)(H3,32,33,36,37,41);1-5H,6H2,(H,32,33)(H2,25,27,28,29,31,34);1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/t29-,30-;28-,29-;23-;19-;;/m0000../s1
• InChIKey: JSBUOIVJHUPXQW-YSVQFXEXSA-N
• XLogP: 14.73
• TPSA: 1428.00 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 70
• Rotatable Bonds: 96
• Heavy Atoms: 290
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4096.81
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	70

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoic acid;methyl (2S)-8-(2-aminoethoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoate;methyl (2S)-8-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-5-oxo-2-[[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]octanoate;4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?

The IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoic acid;methyl (2S)-8-(2-aminoethoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoate;methyl (2S)-8-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-5-oxo-2-[[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]octanoate;4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 159007314) is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoic acid;methyl (2S)-8-(2-aminoethoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoate;methyl (2S)-8-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-5-oxo-2-[[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]octanoate;4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid.

What is the SMILES notation for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoic acid;methyl (2S)-8-(2-aminoethoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoate;methyl (2S)-8-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-5-oxo-2-[[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]octanoate;4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?

The canonical SMILES for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoic acid;methyl (2S)-8-(2-aminoethoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoate;methyl (2S)-8-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-5-oxo-2-[[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]octanoate;4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)CCN=[N+]=[N-])C(=O)CCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.COC(=O)[C@H](CCC(=O)CCCOCCCC(=O)OC(C)(C)C)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(F)(F)F)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(=O)CCCOCCCC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCN=[N+]=[N-])NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(=O)CCCOCCN)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.O=C(O)c1ccc(N(Cc2cnc3nc(NC(=O)C(F)(F)F)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.

What is the InChIKey of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoic acid;methyl (2S)-8-(2-aminoethoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoate;methyl (2S)-8-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-5-oxo-2-[[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]octanoate;4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?

The InChIKey is JSBUOIVJHUPXQW-YSVQFXEXSA-N. The full InChI is InChI=1S/C42H55F3N12O11.C39H54N12O10.C35H39F6N7O10.C27H31F3N8O7.C18H10F6N6O5.C14H12N6O3/c1-41(2,3)68-40(65)48-19-6-5-10-29(52-32(60)18-20-50-56-47)31(59)11-8-22-67-21-7-9-28(58)16-17-30(37(63)66-4)53-35(61)25-12-14-27(15-13-25)57(38(64)42(43,44)45)24-26-23-49-34-33(51-26)36(62)55-39(46)54-34;1-39(2,3)61-38(59)42-18-5-4-9-28(47-31(54)17-19-45-51-41)30(53)10-7-21-60-20-6-8-27(52)15-16-29(36(57)58)48-34(55)24-11-13-25(14-12-24)43-22-26-23-44-33-32(46-26)35(56)50-37(40)49-33;1-33(2,3)58-24(50)8-6-16-57-15-5-7-22(49)13-14-23(29(53)56-4)44-27(51)19-9-11-21(12-10-19)48(31(55)35(39,40)41)18-20-17-42-26-25(43-20)28(52)46-32(45-26)47-30(54)34(36,37)38;1-44-24(42)19(9-8-18(39)3-2-11-45-12-10-31)35-22(40)15-4-6-17(7-5-15)38(25(43)27(28,29)30)14-16-13-33-21-20(34-16)23(41)37-26(32)36-21;19-17(20,21)14(34)29-16-27-11-10(12(31)28-16)26-8(5-25-11)6-30(15(35)18(22,23)24)9-3-1-7(2-4-9)13(32)33;15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h12-15,23,29-30H,5-11,16-22,24H2,1-4H3,(H,48,65)(H,52,60)(H,53,61)(H3,46,49,54,55,62);11-14,23,28-29,43H,4-10,15-22H2,1-3H3,(H,42,59)(H,47,54)(H,48,55)(H,57,58)(H3,40,44,49,50,56);9-12,17,23H,5-8,13-16,18H2,1-4H3,(H,44,51)(H2,42,45,46,47,52,54);4-7,13,19H,2-3,8-12,14,31H2,1H3,(H,35,40)(H3,32,33,36,37,41);1-5H,6H2,(H,32,33)(H2,25,27,28,29,31,34);1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/t29-,30-;28-,29-;23-;19-;;/m0000../s1.

What are the key properties of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoic acid;methyl (2S)-8-(2-aminoethoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoate;methyl (2S)-8-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-5-oxo-2-[[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]octanoate;4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid?

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoic acid;methyl (2S)-8-(2-aminoethoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoate;methyl (2S)-8-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-5-oxo-2-[[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]octanoate;4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 4096.81 g/mol, XLogP of 14.73, 96 rotatable bonds, 26 hydrogen bond donors, and 70 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoic acid;methyl (2S)-8-(2-aminoethoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[(5S)-5-(3-azidopropanoylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononoxy]-5-oxooctanoate;methyl (2S)-8-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-5-oxo-2-[[4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]octanoate;4-[[4-oxo-2-[(2,2,2-trifluoroacetyl)amino]-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid is sourced from PubChem (CID 159007314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).