(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-methyl-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid

C28H29N13O4 — CID 166938285

About (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-methyl-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-methyl-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid (PubChem CID 166938285) has the molecular formula C28H29N13O4 and a molecular weight of 611.63 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-methyl-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-methyl-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid
• PubChem CID: 166938285
• Molecular Formula: C28H29N13O4
• Molecular Weight: 611.63 g/mol
• Exact Mass: 611.25
• IUPAC Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-methyl-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid
• SMILES: Cc1ccc(C(=O)NCCC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)c(-c2nn[nH]n2)c1
• InChI: InChI=1S/C28H29N13O4/c1-14-4-9-18(19(11-14)23-38-40-41-39-23)26(43)31-10-2-3-20(27(44)45)35-25(42)15-5-7-16(8-6-15)32-12-17-13-33-24-21(34-17)22(29)36-28(30)37-24/h4-9,11,13,20,32H,2-3,10,12H2,1H3,(H,31,43)(H,35,42)(H,44,45)(H,38,39,40,41)(H4,29,30,33,36,37)/t20-/m0/s1
• InChIKey: PSHCAVMGSOWEOQ-FQEVSTJZSA-N
• XLogP: 1.08
• TPSA: 265.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.63
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-methyl-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-methyl-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid (CID 166938285) is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-methyl-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-methyl-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-methyl-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid is Cc1ccc(C(=O)NCCC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)c(-c2nn[nH]n2)c1.

What is the InChIKey of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-methyl-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid?

The InChIKey is PSHCAVMGSOWEOQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H29N13O4/c1-14-4-9-18(19(11-14)23-38-40-41-39-23)26(43)31-10-2-3-20(27(44)45)35-25(42)15-5-7-16(8-6-15)32-12-17-13-33-24-21(34-17)22(29)36-28(30)37-24/h4-9,11,13,20,32H,2-3,10,12H2,1H3,(H,31,43)(H,35,42)(H,44,45)(H,38,39,40,41)(H4,29,30,33,36,37)/t20-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-methyl-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid?

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-methyl-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid has a molecular weight of 611.63 g/mol, XLogP of 1.08, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-methyl-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 166938285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).