(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[(4-methylbenzoyl)amino]pentanoic acid

C28H30N8O4 — CID 166938204

About (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[(4-methylbenzoyl)amino]pentanoic acid

(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[(4-methylbenzoyl)amino]pentanoic acid (PubChem CID 166938204) has the molecular formula C28H30N8O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[(4-methylbenzoyl)amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[(4-methylbenzoyl)amino]pentanoic acid
• PubChem CID: 166938204
• Molecular Formula: C28H30N8O4
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.24
• IUPAC Name: (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[(4-methylbenzoyl)amino]pentanoic acid
• SMILES: Cc1ccc(C(=O)NCCC[C@H](NC(=O)c2ccc(CCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)cc1
• InChI: InChI=1S/C28H30N8O4/c1-16-4-9-18(10-5-16)25(37)31-14-2-3-21(27(39)40)34-26(38)19-11-6-17(7-12-19)8-13-20-15-32-24-22(33-20)23(29)35-28(30)36-24/h4-7,9-12,15,21H,2-3,8,13-14H2,1H3,(H,31,37)(H,34,38)(H,39,40)(H4,29,30,32,35,36)/t21-/m0/s1
• InChIKey: QWLDFNSTRHHZNT-NRFANRHFSA-N
• XLogP: 2.07
• TPSA: 199.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[(4-methylbenzoyl)amino]pentanoic acid?

The IUPAC name of (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[(4-methylbenzoyl)amino]pentanoic acid (CID 166938204) is (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[(4-methylbenzoyl)amino]pentanoic acid.

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

The canonical SMILES for (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[(4-methylbenzoyl)amino]pentanoic acid is Cc1ccc(C(=O)NCCC[C@H](NC(=O)c2ccc(CCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[(4-methylbenzoyl)amino]pentanoic acid?

The InChIKey is QWLDFNSTRHHZNT-NRFANRHFSA-N. The full InChI is InChI=1S/C28H30N8O4/c1-16-4-9-18(10-5-16)25(37)31-14-2-3-21(27(39)40)34-26(38)19-11-6-17(7-12-19)8-13-20-15-32-24-22(33-20)23(29)35-28(30)36-24/h4-7,9-12,15,21H,2-3,8,13-14H2,1H3,(H,31,37)(H,34,38)(H,39,40)(H4,29,30,32,35,36)/t21-/m0/s1.

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

(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[(4-methylbenzoyl)amino]pentanoic acid has a molecular weight of 542.60 g/mol, XLogP of 2.07, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[(4-methylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 166938204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).