5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid

C26H27N9O4 — CID 14083095

IUPAC5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
SMILESNc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C26H27N9O4/c27-21-20-22(35-26(28)34-21)31-14-18(32-20)13-30-17-10-8-16(9-11-17)24(37)33-19(25(38)39)7-4-12-29-23(36)15-5-2-1-3-6-15/h1-3,5-6,8-11,14,19,30H,4,7,12-13H2,(H,29,36)(H,33,37)(H,38,39)(H4,27,28,31,34,35)
InChIKeyVAAIPUDWNISVQB-UHFFFAOYSA-N
MW529.56 g/mol
LogP1.59
Rot. Bonds11

About 5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid

5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid (PubChem CID 14083095) has the molecular formula C26H27N9O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is 5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
PubChem CID14083095
Molecular FormulaC26H27N9O4
Molecular Weight529.56 g/mol
Exact Mass529.22
IUPAC Name5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
SMILESNc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C26H27N9O4/c27-21-20-22(35-26(28)34-21)31-14-18(32-20)13-30-17-10-8-16(9-11-17)24(37)33-19(25(38)39)7-4-12-29-23(36)15-5-2-1-3-6-15/h1-3,5-6,8-11,14,19,30H,4,7,12-13H2,(H,29,36)(H,33,37)(H,38,39)(H4,27,28,31,34,35)
InChIKeyVAAIPUDWNISVQB-UHFFFAOYSA-N
XLogP1.59
TPSA211.13 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 51.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid?
The IUPAC name of 5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid (CID 14083095) is 5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid.
What is the SMILES notation for 5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid?
The canonical SMILES for 5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid is Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4)C(=O)O)cc3)cnc2n1.
What is the InChIKey of 5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid?
The InChIKey is VAAIPUDWNISVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O4/c27-21-20-22(35-26(28)34-21)31-14-18(32-20)13-30-17-10-8-16(9-11-17)24(37)33-19(25(38)39)7-4-12-29-23(36)15-5-2-1-3-6-15/h1-3,5-6,8-11,14,19,30H,4,7,12-13H2,(H,29,36)(H,33,37)(H,38,39)(H4,27,28,31,34,35).
What are the key properties of 5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid?
5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid has a molecular weight of 529.56 g/mol, XLogP of 1.59, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 14083095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).