4-[[2-[[4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]-[1-carboxy-5-[5-(4-iodophenyl)pentanoylamino]pentyl]amino]butylazanide;yttrium

C43H59IN11O9Y- — CID 177120402

About 4-[[2-[[4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]-[1-carboxy-5-[5-(4-iodophenyl)pentanoylamino]pentyl]amino]butylazanide;yttrium

4-[[2-[[4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]-[1-carboxy-5-[5-(4-iodophenyl)pentanoylamino]pentyl]amino]butylazanide;yttrium (PubChem CID 177120402) has the molecular formula C43H59IN11O9Y- and a molecular weight of 1089.82 g/mol. Its IUPAC name is 4-[[2-[[4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]-[1-carboxy-5-[5-(4-iodophenyl)pentanoylamino]pentyl]amino]butylazanide;yttrium.

Molecular Properties

• Compound Name: 4-[[2-[[4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]-[1-carboxy-5-[5-(4-iodophenyl)pentanoylamino]pentyl]amino]butylazanide;yttrium
• PubChem CID: 177120402
• Molecular Formula: C43H59IN11O9Y-
• Molecular Weight: 1089.82 g/mol
• Exact Mass: 1089.26
• IUPAC Name: 4-[[2-[[4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]-[1-carboxy-5-[5-(4-iodophenyl)pentanoylamino]pentyl]amino]butylazanide;yttrium
• SMILES: CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)NCC(=O)N(CCCC[NH-])C(CCCCNC(=O)CCCCc2ccc(I)cc2)C(=O)O)C(=O)O)cc1.[Y]
• InChI: InChI=1S/C43H59IN11O9.Y/c1-54-31(25-50-38-37(54)40(60)53-43(46)52-38)24-48-30-17-13-28(14-18-30)39(59)51-32(41(61)62)19-20-35(57)49-26-36(58)55(23-7-5-21-45)33(42(63)64)9-4-6-22-47-34(56)10-3-2-8-27-11-15-29(44)16-12-27;/h11-18,31-33,45,48H,2-10,19-26H2,1H3,(H,47,56)(H,49,57)(H,51,59)(H,61,62)(H,63,64)(H4,46,50,52,53,60);/q-1
• InChIKey: PBQRHKQEWAFVNQ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 305.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.82
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]-[1-carboxy-5-[5-(4-iodophenyl)pentanoylamino]pentyl]amino]butylazanide;yttrium?

The IUPAC name of 4-[[2-[[4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]-[1-carboxy-5-[5-(4-iodophenyl)pentanoylamino]pentyl]amino]butylazanide;yttrium (CID 177120402) is 4-[[2-[[4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]-[1-carboxy-5-[5-(4-iodophenyl)pentanoylamino]pentyl]amino]butylazanide;yttrium.

What is the SMILES notation for 4-[[2-[[4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]-[1-carboxy-5-[5-(4-iodophenyl)pentanoylamino]pentyl]amino]butylazanide;yttrium?

The canonical SMILES for 4-[[2-[[4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]-[1-carboxy-5-[5-(4-iodophenyl)pentanoylamino]pentyl]amino]butylazanide;yttrium is CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)NCC(=O)N(CCCC[NH-])C(CCCCNC(=O)CCCCc2ccc(I)cc2)C(=O)O)C(=O)O)cc1.[Y].

What is the InChIKey of 4-[[2-[[4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]-[1-carboxy-5-[5-(4-iodophenyl)pentanoylamino]pentyl]amino]butylazanide;yttrium?

The InChIKey is PBQRHKQEWAFVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59IN11O9.Y/c1-54-31(25-50-38-37(54)40(60)53-43(46)52-38)24-48-30-17-13-28(14-18-30)39(59)51-32(41(61)62)19-20-35(57)49-26-36(58)55(23-7-5-21-45)33(42(63)64)9-4-6-22-47-34(56)10-3-2-8-27-11-15-29(44)16-12-27;/h11-18,31-33,45,48H,2-10,19-26H2,1H3,(H,47,56)(H,49,57)(H,51,59)(H,61,62)(H,63,64)(H4,46,50,52,53,60);/q-1;.

What are the key properties of 4-[[2-[[4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]-[1-carboxy-5-[5-(4-iodophenyl)pentanoylamino]pentyl]amino]butylazanide;yttrium?

4-[[2-[[4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]-[1-carboxy-5-[5-(4-iodophenyl)pentanoylamino]pentyl]amino]butylazanide;yttrium has a molecular weight of 1089.82 g/mol, XLogP of 3.19, 27 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]acetyl]-[1-carboxy-5-[5-(4-iodophenyl)pentanoylamino]pentyl]amino]butylazanide;yttrium is sourced from PubChem (CID 177120402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).