N-[(2R)-5-(4-aminoanilino)pentan-2-yl]-4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzamide

C26H30N10O2 — CID 167023064

About N-[(2R)-5-(4-aminoanilino)pentan-2-yl]-4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzamide

N-[(2R)-5-(4-aminoanilino)pentan-2-yl]-4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzamide (PubChem CID 167023064) has the molecular formula C26H30N10O2 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-[(2R)-5-(4-aminoanilino)pentan-2-yl]-4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-5-(4-aminoanilino)pentan-2-yl]-4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzamide
• PubChem CID: 167023064
• Molecular Formula: C26H30N10O2
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.26
• IUPAC Name: N-[(2R)-5-(4-aminoanilino)pentan-2-yl]-4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzamide
• SMILES: C[C@H](CCCNc1ccc(N)cc1)NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N)nc(N)c3n2)cc1
• InChI: InChI=1S/C26H30N10O2/c1-16(3-2-12-30-19-8-6-18(27)7-9-19)32-25(38)17-4-10-21(11-5-17)36(15-37)14-20-13-31-24-22(33-20)23(28)34-26(29)35-24/h4-11,13,15-16,30H,2-3,12,14,27H2,1H3,(H,32,38)(H4,28,29,31,34,35)/t16-/m1/s1
• InChIKey: WVVMSTNIYBSXKW-MRXNPFEDSA-N
• XLogP: 2.34
• TPSA: 191.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-5-(4-aminoanilino)pentan-2-yl]-4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzamide?

The IUPAC name of N-[(2R)-5-(4-aminoanilino)pentan-2-yl]-4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzamide (CID 167023064) is N-[(2R)-5-(4-aminoanilino)pentan-2-yl]-4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzamide.

What is the SMILES notation for N-[(2R)-5-(4-aminoanilino)pentan-2-yl]-4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzamide?

The canonical SMILES for N-[(2R)-5-(4-aminoanilino)pentan-2-yl]-4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzamide is C[C@H](CCCNc1ccc(N)cc1)NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N)nc(N)c3n2)cc1.

What is the InChIKey of N-[(2R)-5-(4-aminoanilino)pentan-2-yl]-4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzamide?

The InChIKey is WVVMSTNIYBSXKW-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H30N10O2/c1-16(3-2-12-30-19-8-6-18(27)7-9-19)32-25(38)17-4-10-21(11-5-17)36(15-37)14-20-13-31-24-22(33-20)23(28)34-26(29)35-24/h4-11,13,15-16,30H,2-3,12,14,27H2,1H3,(H,32,38)(H4,28,29,31,34,35)/t16-/m1/s1.

What are the key properties of N-[(2R)-5-(4-aminoanilino)pentan-2-yl]-4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzamide?

N-[(2R)-5-(4-aminoanilino)pentan-2-yl]-4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzamide has a molecular weight of 514.59 g/mol, XLogP of 2.34, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-5-(4-aminoanilino)pentan-2-yl]-4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzamide is sourced from PubChem (CID 167023064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).