amino (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-iodopropanoate

C25H28IN5O4 — CID 118945317

About amino (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-iodopropanoate

amino (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-iodopropanoate (PubChem CID 118945317) has the molecular formula C25H28IN5O4 and a molecular weight of 589.43 g/mol. Its IUPAC name is amino (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-iodopropanoate.

Molecular Properties

• Compound Name: amino (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-iodopropanoate
• PubChem CID: 118945317
• Molecular Formula: C25H28IN5O4
• Molecular Weight: 589.43 g/mol
• Exact Mass: 589.12
• IUPAC Name: amino (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-iodopropanoate
• SMILES: Cc1ccc(Cn2c(Nc3ccc(CCC4CC4)cc3)nc(=O)n(C[C@H](I)C(=O)ON)c2=O)cc1
• InChI: InChI=1S/C25H28IN5O4/c1-16-2-4-19(5-3-16)14-30-23(28-20-12-10-18(11-13-20)9-8-17-6-7-17)29-24(33)31(25(30)34)15-21(26)22(32)35-27/h2-5,10-13,17,21H,6-9,14-15,27H2,1H3,(H,28,29,33)/t21-/m0/s1
• InChIKey: VZPCCCVWXYWCNB-NRFANRHFSA-N
• XLogP: 3.07
• TPSA: 121.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.43
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-iodopropanoate?

The IUPAC name of amino (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-iodopropanoate (CID 118945317) is amino (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-iodopropanoate.

What is the SMILES notation for amino (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-iodopropanoate?

The canonical SMILES for amino (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-iodopropanoate is Cc1ccc(Cn2c(Nc3ccc(CCC4CC4)cc3)nc(=O)n(C[C@H](I)C(=O)ON)c2=O)cc1.

What is the InChIKey of amino (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-iodopropanoate?

The InChIKey is VZPCCCVWXYWCNB-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28IN5O4/c1-16-2-4-19(5-3-16)14-30-23(28-20-12-10-18(11-13-20)9-8-17-6-7-17)29-24(33)31(25(30)34)15-21(26)22(32)35-27/h2-5,10-13,17,21H,6-9,14-15,27H2,1H3,(H,28,29,33)/t21-/m0/s1.

What are the key properties of amino (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-iodopropanoate?

amino (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-iodopropanoate has a molecular weight of 589.43 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for amino (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-iodopropanoate is sourced from PubChem (CID 118945317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).