(4R)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]propanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]-N-methylbenzamide;(4R)-4-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]propanoic acid;4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]-N-methylbenzamide

C135H143N45O21 — CID 157072685

About (4R)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]propanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]-N-methylbenzamide;(4R)-4-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]propanoic acid;4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]-N-methylbenzamide

(4R)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]propanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]-N-methylbenzamide;(4R)-4-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]propanoic acid;4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]-N-methylbenzamide (PubChem CID 157072685) has the molecular formula C135H143N45O21 and a molecular weight of 2731.92 g/mol. Its IUPAC name is (4R)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]propanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]-N-methylbenzamide;(4R)-4-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]propanoic acid;4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: (4R)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]propanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]-N-methylbenzamide;(4R)-4-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]propanoic acid;4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]-N-methylbenzamide
• PubChem CID: 157072685
• Molecular Formula: C135H143N45O21
• Molecular Weight: 2731.92 g/mol
• Exact Mass: 2730.15
• IUPAC Name: (4R)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]propanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]-N-methylbenzamide;(4R)-4-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]propanoic acid;4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]-N-methylbenzamide
• SMILES: C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC)cc1.C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](C)C(=O)O)cc1.C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](C)CCC(=O)O)cc1.CNC(=O)c1ccc(N(C)Cc2cnc3nc(N)[nH]c(=O)c3n2)cc1.C[C@H](CCC(=O)O)NC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1.C[C@H](NC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1)C(=O)O.C[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C23H25N7O3.C21H21N7O3.C20H23N5O4.C19H19N7O.C18H19N7O4.C18H19N5O4.C16H17N7O2/c1-3-4-16(11-17-12-26-21-19(28-17)20(24)29-23(25)30-21)14-6-8-15(9-7-14)22(33)27-13(2)5-10-18(31)32;1-3-4-14(9-15-10-24-18-16(26-15)17(22)27-21(23)28-18)12-5-7-13(8-6-12)19(29)25-11(2)20(30)31;1-11(2-9-15(26)27)23-18(28)13-6-3-12(4-7-13)5-8-14-10-22-17-16(14)19(29)25-20(21)24-17;1-3-4-13(11-5-7-12(8-6-11)18(27)22-2)9-14-10-23-17-15(24-14)16(20)25-19(21)26-17;1-9(17(28)29)21-15(26)10-3-5-12(6-4-10)25(2)8-11-7-20-14-13(22-11)16(27)24-18(19)23-14;1-9(17(26)27)21-15(24)11-5-2-10(3-6-11)4-7-12-8-20-14-13(12)16(25)23-18(19)22-14;1-18-14(24)9-3-5-11(6-4-9)23(2)8-10-7-19-13-12(20-10)15(25)22-16(17)21-13/h1,6-9,12-13,16H,4-5,10-11H2,2H3,(H,27,33)(H,31,32)(H4,24,25,26,29,30);1,5-8,10-11,14H,4,9H2,2H3,(H,25,29)(H,30,31)(H4,22,23,24,27,28);3-4,6-7,10-11H,2,5,8-9H2,1H3,(H,23,28)(H,26,27)(H4,21,22,24,25,29);1,5-8,10,13H,4,9H2,2H3,(H,22,27)(H4,20,21,23,25,26);3-7,9H,8H2,1-2H3,(H,21,26)(H,28,29)(H3,19,20,23,24,27);2-3,5-6,8-9H,4,7H2,1H3,(H,21,24)(H,26,27)(H4,19,20,22,23,25);3-7H,8H2,1-2H3,(H,18,24)(H3,17,19,21,22,25)/t13-,16?;11-,14?;11-;;2*9-;/m101.00./s1
• InChIKey: ACPQMBLLOGWELF-KKYQMLCKSA-N
• XLogP: 7.20
• TPSA: 1077.70 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 48
• Rotatable Bonds: 45
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2731.92
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]propanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]-N-methylbenzamide;(4R)-4-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]propanoic acid;4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]-N-methylbenzamide?

The IUPAC name of (4R)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]propanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]-N-methylbenzamide;(4R)-4-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]propanoic acid;4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]-N-methylbenzamide (CID 157072685) is (4R)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]propanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]-N-methylbenzamide;(4R)-4-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]propanoic acid;4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]-N-methylbenzamide.

What is the SMILES notation for (4R)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]propanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]-N-methylbenzamide;(4R)-4-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]propanoic acid;4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]-N-methylbenzamide?

The canonical SMILES for (4R)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]propanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]-N-methylbenzamide;(4R)-4-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]propanoic acid;4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]-N-methylbenzamide is C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC)cc1.C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](C)C(=O)O)cc1.C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](C)CCC(=O)O)cc1.CNC(=O)c1ccc(N(C)Cc2cnc3nc(N)[nH]c(=O)c3n2)cc1.C[C@H](CCC(=O)O)NC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1.C[C@H](NC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1)C(=O)O.C[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of (4R)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]propanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]-N-methylbenzamide;(4R)-4-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]propanoic acid;4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]-N-methylbenzamide?

The InChIKey is ACPQMBLLOGWELF-KKYQMLCKSA-N. The full InChI is InChI=1S/C23H25N7O3.C21H21N7O3.C20H23N5O4.C19H19N7O.C18H19N7O4.C18H19N5O4.C16H17N7O2/c1-3-4-16(11-17-12-26-21-19(28-17)20(24)29-23(25)30-21)14-6-8-15(9-7-14)22(33)27-13(2)5-10-18(31)32;1-3-4-14(9-15-10-24-18-16(26-15)17(22)27-21(23)28-18)12-5-7-13(8-6-12)19(29)25-11(2)20(30)31;1-11(2-9-15(26)27)23-18(28)13-6-3-12(4-7-13)5-8-14-10-22-17-16(14)19(29)25-20(21)24-17;1-3-4-13(11-5-7-12(8-6-11)18(27)22-2)9-14-10-23-17-15(24-14)16(20)25-19(21)26-17;1-9(17(28)29)21-15(26)10-3-5-12(6-4-10)25(2)8-11-7-20-14-13(22-11)16(27)24-18(19)23-14;1-9(17(26)27)21-15(24)11-5-2-10(3-6-11)4-7-12-8-20-14-13(12)16(25)23-18(19)22-14;1-18-14(24)9-3-5-11(6-4-9)23(2)8-10-7-19-13-12(20-10)15(25)22-16(17)21-13/h1,6-9,12-13,16H,4-5,10-11H2,2H3,(H,27,33)(H,31,32)(H4,24,25,26,29,30);1,5-8,10-11,14H,4,9H2,2H3,(H,25,29)(H,30,31)(H4,22,23,24,27,28);3-4,6-7,10-11H,2,5,8-9H2,1H3,(H,23,28)(H,26,27)(H4,21,22,24,25,29);1,5-8,10,13H,4,9H2,2H3,(H,22,27)(H4,20,21,23,25,26);3-7,9H,8H2,1-2H3,(H,21,26)(H,28,29)(H3,19,20,23,24,27);2-3,5-6,8-9H,4,7H2,1H3,(H,21,24)(H,26,27)(H4,19,20,22,23,25);3-7H,8H2,1-2H3,(H,18,24)(H3,17,19,21,22,25)/t13-,16?;11-,14?;11-;;2*9-;/m101.00./s1.

What are the key properties of (4R)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]propanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]-N-methylbenzamide;(4R)-4-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]propanoic acid;4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]-N-methylbenzamide?

(4R)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]propanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]-N-methylbenzamide;(4R)-4-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]propanoic acid;4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]-N-methylbenzamide has a molecular weight of 2731.92 g/mol, XLogP of 7.20, 45 rotatable bonds, 28 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]propanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]propanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]-N-methylbenzamide;(4R)-4-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]propanoic acid;4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]-N-methylbenzamide is sourced from PubChem (CID 157072685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).