(2S)-5-(butylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid

C24H31N9O4 — CID 165342272

About (2S)-5-(butylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid

(2S)-5-(butylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 165342272) has the molecular formula C24H31N9O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is (2S)-5-(butylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(butylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 165342272
• Molecular Formula: C24H31N9O4
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.25
• IUPAC Name: (2S)-5-(butylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: CCCCNC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C24H31N9O4/c1-3-4-11-27-18(34)10-9-17(23(36)37)30-22(35)14-5-7-16(8-6-14)33(2)13-15-12-28-21-19(29-15)20(25)31-24(26)32-21/h5-8,12,17H,3-4,9-11,13H2,1-2H3,(H,27,34)(H,30,35)(H,36,37)(H4,25,26,28,31,32)/t17-/m0/s1
• InChIKey: IXYGGLUCHPULKZ-KRWDZBQOSA-N
• XLogP: 1.10
• TPSA: 202.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-5-(butylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 165342272) is (2S)-5-(butylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (2S)-5-(butylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid is CCCCNC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O.

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

The InChIKey is IXYGGLUCHPULKZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31N9O4/c1-3-4-11-27-18(34)10-9-17(23(36)37)30-22(35)14-5-7-16(8-6-14)33(2)13-15-12-28-21-19(29-15)20(25)31-24(26)32-21/h5-8,12,17H,3-4,9-11,13H2,1-2H3,(H,27,34)(H,30,35)(H,36,37)(H4,25,26,28,31,32)/t17-/m0/s1.

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

(2S)-5-(butylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 509.57 g/mol, XLogP of 1.10, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(butylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 165342272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).