2-[[4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]benzoic acid

C28H28N8O6 — CID 10030967

IUPAC2-[[4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]benzoic acid
SMILESNc1nc(N)c2nc(CCc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C28H28N8O6/c29-22-21-23(36-28(30)35-22)32-14-17(33-21)12-9-15-7-10-16(11-8-15)24(37)34-20(27(41)42)6-3-13-31-25(38)18-4-1-2-5-19(18)26(39)40/h1-2,4-5,7-8,10-11,14,20H,3,6,9,12-13H2,(H,31,38)(H,34,37)(H,39,40)(H,41,42)(H4,29,30,32,35,36)
InChIKeyURBJTSCAFAIVLO-UHFFFAOYSA-N
MW572.58 g/mol
LogP1.46
Rot. Bonds12

About 2-[[4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]benzoic acid

2-[[4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]benzoic acid (PubChem CID 10030967) has the molecular formula C28H28N8O6 and a molecular weight of 572.58 g/mol. Its IUPAC name is 2-[[4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]benzoic acid
PubChem CID10030967
Molecular FormulaC28H28N8O6
Molecular Weight572.58 g/mol
Exact Mass572.21
IUPAC Name2-[[4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]benzoic acid
SMILESNc1nc(N)c2nc(CCc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C28H28N8O6/c29-22-21-23(36-28(30)35-22)32-14-17(33-21)12-9-15-7-10-16(11-8-15)24(37)34-20(27(41)42)6-3-13-31-25(38)18-4-1-2-5-19(18)26(39)40/h1-2,4-5,7-8,10-11,14,20H,3,6,9,12-13H2,(H,31,38)(H,34,37)(H,39,40)(H,41,42)(H4,29,30,32,35,36)
InChIKeyURBJTSCAFAIVLO-UHFFFAOYSA-N
XLogP1.46
TPSA236.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 51.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]benzoic acid (CID 10030967) is 2-[[4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]benzoic acid is Nc1nc(N)c2nc(CCc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1.
What is the InChIKey of 2-[[4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]benzoic acid?
The InChIKey is URBJTSCAFAIVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O6/c29-22-21-23(36-28(30)35-22)32-14-17(33-21)12-9-15-7-10-16(11-8-15)24(37)34-20(27(41)42)6-3-13-31-25(38)18-4-1-2-5-19(18)26(39)40/h1-2,4-5,7-8,10-11,14,20H,3,6,9,12-13H2,(H,31,38)(H,34,37)(H,39,40)(H,41,42)(H4,29,30,32,35,36).
What are the key properties of 2-[[4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]benzoic acid?
2-[[4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]benzoic acid has a molecular weight of 572.58 g/mol, XLogP of 1.46, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]benzoic acid is sourced from PubChem (CID 10030967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).