2-[[4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)propan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid

C29H30N8O6 — CID 10460971

IUPAC2-[[4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)propan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid
SMILESCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCNC(=O)c2ccccc2C(=O)O)C(=O)O)cc1
InChIInChI=1S/C29H30N8O6/c1-15(13-18-14-33-24-22(34-18)23(30)36-29(31)37-24)16-8-10-17(11-9-16)25(38)35-21(28(42)43)7-4-12-32-26(39)19-5-2-3-6-20(19)27(40)41/h2-3,5-6,8-11,14-15,21H,4,7,12-13H2,1H3,(H,32,39)(H,35,38)(H,40,41)(H,42,43)(H4,30,31,33,36,37)
InChIKeyFFWFOSSQTYTRIB-UHFFFAOYSA-N
MW586.61 g/mol
LogP2.02
Rot. Bonds12

About 2-[[4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)propan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid

2-[[4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)propan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid (PubChem CID 10460971) has the molecular formula C29H30N8O6 and a molecular weight of 586.61 g/mol. Its IUPAC name is 2-[[4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)propan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)propan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid
PubChem CID10460971
Molecular FormulaC29H30N8O6
Molecular Weight586.61 g/mol
Exact Mass586.23
IUPAC Name2-[[4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)propan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid
SMILESCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCNC(=O)c2ccccc2C(=O)O)C(=O)O)cc1
InChIInChI=1S/C29H30N8O6/c1-15(13-18-14-33-24-22(34-18)23(30)36-29(31)37-24)16-8-10-17(11-9-16)25(38)35-21(28(42)43)7-4-12-32-26(39)19-5-2-3-6-20(19)27(40)41/h2-3,5-6,8-11,14-15,21H,4,7,12-13H2,1H3,(H,32,39)(H,35,38)(H,40,41)(H,42,43)(H4,30,31,33,36,37)
InChIKeyFFWFOSSQTYTRIB-UHFFFAOYSA-N
XLogP2.02
TPSA236.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 52.02
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-[1-(2,4-diaminopteridin-6-yl)propan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)propan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid (CID 10460971) is 2-[[4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)propan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)propan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)propan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid is CC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCNC(=O)c2ccccc2C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)propan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid?
The InChIKey is FFWFOSSQTYTRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O6/c1-15(13-18-14-33-24-22(34-18)23(30)36-29(31)37-24)16-8-10-17(11-9-16)25(38)35-21(28(42)43)7-4-12-32-26(39)19-5-2-3-6-20(19)27(40)41/h2-3,5-6,8-11,14-15,21H,4,7,12-13H2,1H3,(H,32,39)(H,35,38)(H,40,41)(H,42,43)(H4,30,31,33,36,37).
What are the key properties of 2-[[4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)propan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid?
2-[[4-carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)propan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid has a molecular weight of 586.61 g/mol, XLogP of 2.02, 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-[1-(2,4-diaminopteridin-6-yl)propan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid is sourced from PubChem (CID 10460971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).