(2S)-6-[(4-azido-2-hydroxy-5-(125I)iodobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]hexanoic acid

C28H29IN12O5 — CID 3037306

About (2S)-6-[(4-azido-2-hydroxy-5-(125I)iodobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]hexanoic acid

(2S)-6-[(4-azido-2-hydroxy-5-(125I)iodobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]hexanoic acid (PubChem CID 3037306) has the molecular formula C28H29IN12O5 and a molecular weight of 738.52 g/mol. Its IUPAC name is (2S)-6-[(4-azido-2-hydroxy-5-(125I)iodobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[(4-azido-2-hydroxy-5-(125I)iodobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]hexanoic acid
• PubChem CID: 3037306
• Molecular Formula: C28H29IN12O5
• Molecular Weight: 738.52 g/mol
• Exact Mass: 738.14
• IUPAC Name: (2S)-6-[(4-azido-2-hydroxy-5-(125I)iodobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]hexanoic acid
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCCNC(=O)c2cc([125I])c(N=[N+]=[N-])cc2O)C(=O)O)cc1
• InChI: InChI=1S/C28H29IN12O5/c1-41(13-15-12-34-24-22(35-15)23(30)37-28(31)38-24)16-7-5-14(6-8-16)25(43)36-19(27(45)46)4-2-3-9-33-26(44)17-10-18(29)20(39-40-32)11-21(17)42/h5-8,10-12,19,42H,2-4,9,13H2,1H3,(H,33,44)(H,36,43)(H,45,46)(H4,30,31,34,37,38)/t19-/m0/s1/i29-2
• InChIKey: UUWWSJGDUVBELF-PDXBUTOOSA-N
• XLogP: 3.26
• TPSA: 271.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.52
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(4-azido-2-hydroxy-5-(125I)iodobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-[(4-azido-2-hydroxy-5-(125I)iodobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]hexanoic acid (CID 3037306) is (2S)-6-[(4-azido-2-hydroxy-5-(125I)iodobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-[(4-azido-2-hydroxy-5-(125I)iodobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-[(4-azido-2-hydroxy-5-(125I)iodobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]hexanoic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCCNC(=O)c2cc([125I])c(N=[N+]=[N-])cc2O)C(=O)O)cc1.

What is the InChIKey of (2S)-6-[(4-azido-2-hydroxy-5-(125I)iodobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]hexanoic acid?

The InChIKey is UUWWSJGDUVBELF-PDXBUTOOSA-N. The full InChI is InChI=1S/C28H29IN12O5/c1-41(13-15-12-34-24-22(35-15)23(30)37-28(31)38-24)16-7-5-14(6-8-16)25(43)36-19(27(45)46)4-2-3-9-33-26(44)17-10-18(29)20(39-40-32)11-21(17)42/h5-8,10-12,19,42H,2-4,9,13H2,1H3,(H,33,44)(H,36,43)(H,45,46)(H4,30,31,34,37,38)/t19-/m0/s1/i29-2.

What are the key properties of (2S)-6-[(4-azido-2-hydroxy-5-(125I)iodobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]hexanoic acid?

(2S)-6-[(4-azido-2-hydroxy-5-(125I)iodobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]hexanoic acid has a molecular weight of 738.52 g/mol, XLogP of 3.26, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[(4-azido-2-hydroxy-5-(125I)iodobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]hexanoic acid is sourced from PubChem (CID 3037306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).