4-amino-2-fluorobenzoic acid;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoic acid;methyl (2S)-5-(5-amino-1,3-dioxoisoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]pentanoate;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate

C119H107F5N42O23 — CID 164949896

About 4-amino-2-fluorobenzoic acid;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoic acid;methyl (2S)-5-(5-amino-1,3-dioxoisoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]pentanoate;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate

4-amino-2-fluorobenzoic acid;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoic acid;methyl (2S)-5-(5-amino-1,3-dioxoisoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]pentanoate;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate (PubChem CID 164949896) has the molecular formula C119H107F5N42O23 and a molecular weight of 2588.43 g/mol. Its IUPAC name is 4-amino-2-fluorobenzoic acid;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoic acid;methyl (2S)-5-(5-amino-1,3-dioxoisoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]pentanoate;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate.

Molecular Properties

• Compound Name: 4-amino-2-fluorobenzoic acid;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoic acid;methyl (2S)-5-(5-amino-1,3-dioxoisoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]pentanoate;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate
• PubChem CID: 164949896
• Molecular Formula: C119H107F5N42O23
• Molecular Weight: 2588.43 g/mol
• Exact Mass: 2586.84
• IUPAC Name: 4-amino-2-fluorobenzoic acid;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoic acid;methyl (2S)-5-(5-amino-1,3-dioxoisoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]pentanoate;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate
• SMILES: COC(=O)[C@H](CCCN1C(=O)c2ccc(N)cc2C1=O)NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N)nc(N)c3n2)cc1F.COC(=O)[C@H](CCCN1C(=O)c2ccc(NC(=O)[C@H](C)NC(=O)OCC3c4ccccc4-c4ccccc43)cc2C1=O)NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N)nc(N)c3n2)cc1F.Nc1ccc(C(=O)O)c(F)c1.Nc1nc(N)c2nc(CN(C=O)c3ccc(C(=O)O)c(F)c3)cnc2n1.Nc1nc(N)c2nc(CNc3ccc(C(=O)O)c(F)c3)cnc2n1.Nc1nc(N)c2nc(CO)cnc2n1
• InChI: InChI=1S/C47H42FN11O9.C29H27FN10O6.C15H12FN7O3.C14H12FN7O2.C7H6FNO2.C7H8N6O/c1-24(52-47(66)68-22-35-30-10-5-3-8-28(30)29-9-4-6-11-31(29)35)41(61)54-25-13-15-32-34(18-25)44(64)59(43(32)63)17-7-12-37(45(65)67-2)55-42(62)33-16-14-27(19-36(33)48)58(23-60)21-26-20-51-40-38(53-26)39(49)56-46(50)57-40;1-46-28(45)21(3-2-8-40-26(43)17-6-4-14(31)9-19(17)27(40)44)36-25(42)18-7-5-16(10-20(18)30)39(13-41)12-15-11-34-24-22(35-15)23(32)37-29(33)38-24;16-10-3-8(1-2-9(10)14(25)26)23(6-24)5-7-4-19-13-11(20-7)12(17)21-15(18)22-13;15-9-3-6(1-2-8(9)13(23)24)18-4-7-5-19-12-10(20-7)11(16)21-14(17)22-12;8-6-3-4(9)1-2-5(6)7(10)11;8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4/h3-6,8-11,13-16,18-20,23-24,35,37H,7,12,17,21-22H2,1-2H3,(H,52,66)(H,54,61)(H,55,62)(H4,49,50,51,56,57);4-7,9-11,13,21H,2-3,8,12,31H2,1H3,(H,36,42)(H4,32,33,34,37,38);1-4,6H,5H2,(H,25,26)(H4,17,18,19,21,22);1-3,5,18H,4H2,(H,23,24)(H4,16,17,19,21,22);1-3H,9H2,(H,10,11);1,14H,2H2,(H4,8,9,10,12,13)/t24-,37-;21-;;;;/m00..../s1
• InChIKey: AJPPYBXNNZUIDB-QQODNFAMSA-N
• XLogP: 6.72
• TPSA: 1028.12 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 53
• Rotatable Bonds: 38
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2588.43
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-fluorobenzoic acid;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoic acid;methyl (2S)-5-(5-amino-1,3-dioxoisoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]pentanoate;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate?

The IUPAC name of 4-amino-2-fluorobenzoic acid;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoic acid;methyl (2S)-5-(5-amino-1,3-dioxoisoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]pentanoate;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate (CID 164949896) is 4-amino-2-fluorobenzoic acid;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoic acid;methyl (2S)-5-(5-amino-1,3-dioxoisoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]pentanoate;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate.

What is the SMILES notation for 4-amino-2-fluorobenzoic acid;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoic acid;methyl (2S)-5-(5-amino-1,3-dioxoisoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]pentanoate;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate?

The canonical SMILES for 4-amino-2-fluorobenzoic acid;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoic acid;methyl (2S)-5-(5-amino-1,3-dioxoisoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]pentanoate;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate is COC(=O)[C@H](CCCN1C(=O)c2ccc(N)cc2C1=O)NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N)nc(N)c3n2)cc1F.COC(=O)[C@H](CCCN1C(=O)c2ccc(NC(=O)[C@H](C)NC(=O)OCC3c4ccccc4-c4ccccc43)cc2C1=O)NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N)nc(N)c3n2)cc1F.Nc1ccc(C(=O)O)c(F)c1.Nc1nc(N)c2nc(CN(C=O)c3ccc(C(=O)O)c(F)c3)cnc2n1.Nc1nc(N)c2nc(CNc3ccc(C(=O)O)c(F)c3)cnc2n1.Nc1nc(N)c2nc(CO)cnc2n1.

What is the InChIKey of 4-amino-2-fluorobenzoic acid;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoic acid;methyl (2S)-5-(5-amino-1,3-dioxoisoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]pentanoate;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate?

The InChIKey is AJPPYBXNNZUIDB-QQODNFAMSA-N. The full InChI is InChI=1S/C47H42FN11O9.C29H27FN10O6.C15H12FN7O3.C14H12FN7O2.C7H6FNO2.C7H8N6O/c1-24(52-47(66)68-22-35-30-10-5-3-8-28(30)29-9-4-6-11-31(29)35)41(61)54-25-13-15-32-34(18-25)44(64)59(43(32)63)17-7-12-37(45(65)67-2)55-42(62)33-16-14-27(19-36(33)48)58(23-60)21-26-20-51-40-38(53-26)39(49)56-46(50)57-40;1-46-28(45)21(3-2-8-40-26(43)17-6-4-14(31)9-19(17)27(40)44)36-25(42)18-7-5-16(10-20(18)30)39(13-41)12-15-11-34-24-22(35-15)23(32)37-29(33)38-24;16-10-3-8(1-2-9(10)14(25)26)23(6-24)5-7-4-19-13-11(20-7)12(17)21-15(18)22-13;15-9-3-6(1-2-8(9)13(23)24)18-4-7-5-19-12-10(20-7)11(16)21-14(17)22-12;8-6-3-4(9)1-2-5(6)7(10)11;8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4/h3-6,8-11,13-16,18-20,23-24,35,37H,7,12,17,21-22H2,1-2H3,(H,52,66)(H,54,61)(H,55,62)(H4,49,50,51,56,57);4-7,9-11,13,21H,2-3,8,12,31H2,1H3,(H,36,42)(H4,32,33,34,37,38);1-4,6H,5H2,(H,25,26)(H4,17,18,19,21,22);1-3,5,18H,4H2,(H,23,24)(H4,16,17,19,21,22);1-3H,9H2,(H,10,11);1,14H,2H2,(H4,8,9,10,12,13)/t24-,37-;21-;;;;/m00..../s1.

What are the key properties of 4-amino-2-fluorobenzoic acid;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoic acid;methyl (2S)-5-(5-amino-1,3-dioxoisoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]pentanoate;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate?

4-amino-2-fluorobenzoic acid;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoic acid;methyl (2S)-5-(5-amino-1,3-dioxoisoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]pentanoate;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate has a molecular weight of 2588.43 g/mol, XLogP of 6.72, 38 rotatable bonds, 21 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-fluorobenzoic acid;(2,4-diaminopteridin-6-yl)methanol;4-[(2,4-diaminopteridin-6-yl)methylamino]-2-fluorobenzoic acid;4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoic acid;methyl (2S)-5-(5-amino-1,3-dioxoisoindol-2-yl)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]pentanoate;methyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]-2-fluorobenzoyl]amino]-5-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-1,3-dioxoisoindol-2-yl]pentanoate is sourced from PubChem (CID 164949896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).