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

C25H30N8O7 — CID 132534408

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

(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(2-methylpropoxycarbonyloxy)-5-oxopentanoic acid (PubChem CID 132534408) has the molecular formula C25H30N8O7 and a molecular weight of 554.56 g/mol. Its IUPAC name is (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(2-methylpropoxycarbonyloxy)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(2-methylpropoxycarbonyloxy)-5-oxopentanoic acid
• PubChem CID: 132534408
• Molecular Formula: C25H30N8O7
• Molecular Weight: 554.56 g/mol
• Exact Mass: 554.22
• IUPAC Name: (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(2-methylpropoxycarbonyloxy)-5-oxopentanoic acid
• SMILES: CC(C)COC(=O)OC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
• InChI: InChI=1S/C25H30N8O7/c1-13(2)12-39-25(38)40-23(37)17(8-9-18(34)35)30-22(36)14-4-6-16(7-5-14)33(3)11-15-10-28-21-19(29-15)20(26)31-24(27)32-21/h4-7,10,13,17H,8-9,11-12H2,1-3H3,(H,30,36)(H,34,35)(H4,26,27,28,31,32)/t17-/m0/s1
• InChIKey: POYZXEKVRUCJIS-KRWDZBQOSA-N
• XLogP: 1.52
• TPSA: 225.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.56
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(2-methylpropoxycarbonyloxy)-5-oxopentanoic acid (CID 132534408) is (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(2-methylpropoxycarbonyloxy)-5-oxopentanoic acid.

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

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

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

The InChIKey is POYZXEKVRUCJIS-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30N8O7/c1-13(2)12-39-25(38)40-23(37)17(8-9-18(34)35)30-22(36)14-4-6-16(7-5-14)33(3)11-15-10-28-21-19(29-15)20(26)31-24(27)32-21/h4-7,10,13,17H,8-9,11-12H2,1-3H3,(H,30,36)(H,34,35)(H4,26,27,28,31,32)/t17-/m0/s1.

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

(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(2-methylpropoxycarbonyloxy)-5-oxopentanoic acid has a molecular weight of 554.56 g/mol, XLogP of 1.52, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(2-methylpropoxycarbonyloxy)-5-oxopentanoic acid is sourced from PubChem (CID 132534408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).