2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butyl]carbamoyl]-4-iodobenzoic acid

C28H28IN9O6 — CID 166938224

About 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butyl]carbamoyl]-4-iodobenzoic acid

2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butyl]carbamoyl]-4-iodobenzoic acid (PubChem CID 166938224) has the molecular formula C28H28IN9O6 and a molecular weight of 713.49 g/mol. Its IUPAC name is 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butyl]carbamoyl]-4-iodobenzoic acid.

Molecular Properties

• Compound Name: 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butyl]carbamoyl]-4-iodobenzoic acid
• PubChem CID: 166938224
• Molecular Formula: C28H28IN9O6
• Molecular Weight: 713.49 g/mol
• Exact Mass: 713.12
• IUPAC Name: 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butyl]carbamoyl]-4-iodobenzoic acid
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCNC(=O)c2cc(I)ccc2C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C28H28IN9O6/c1-38(13-16-12-33-23-21(34-16)22(30)36-28(31)37-23)17-7-4-14(5-8-17)24(39)35-20(27(43)44)3-2-10-32-25(40)19-11-15(29)6-9-18(19)26(41)42/h4-9,11-12,20H,2-3,10,13H2,1H3,(H,32,40)(H,35,39)(H,41,42)(H,43,44)(H4,30,31,33,36,37)/t20-/m0/s1
• InChIKey: JBYARZQRXYIYTK-FQEVSTJZSA-N
• XLogP: 1.92
• TPSA: 239.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.49
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butyl]carbamoyl]-4-iodobenzoic acid?

The IUPAC name of 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butyl]carbamoyl]-4-iodobenzoic acid (CID 166938224) is 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butyl]carbamoyl]-4-iodobenzoic acid.

What is the SMILES notation for 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butyl]carbamoyl]-4-iodobenzoic acid?

The canonical SMILES for 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butyl]carbamoyl]-4-iodobenzoic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCNC(=O)c2cc(I)ccc2C(=O)O)C(=O)O)cc1.

What is the InChIKey of 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butyl]carbamoyl]-4-iodobenzoic acid?

The InChIKey is JBYARZQRXYIYTK-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H28IN9O6/c1-38(13-16-12-33-23-21(34-16)22(30)36-28(31)37-23)17-7-4-14(5-8-17)24(39)35-20(27(43)44)3-2-10-32-25(40)19-11-15(29)6-9-18(19)26(41)42/h4-9,11-12,20H,2-3,10,13H2,1H3,(H,32,40)(H,35,39)(H,41,42)(H,43,44)(H4,30,31,33,36,37)/t20-/m0/s1.

What are the key properties of 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butyl]carbamoyl]-4-iodobenzoic acid?

2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butyl]carbamoyl]-4-iodobenzoic acid has a molecular weight of 713.49 g/mol, XLogP of 1.92, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butyl]carbamoyl]-4-iodobenzoic acid is sourced from PubChem (CID 166938224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).