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

C26H26ClN9O4 — CID 14083097

IUPAC5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
SMILESNc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccc(Cl)cc4)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C26H26ClN9O4/c27-16-7-3-14(4-8-16)23(37)30-11-1-2-19(25(39)40)34-24(38)15-5-9-17(10-6-15)31-12-18-13-32-22-20(33-18)21(28)35-26(29)36-22/h3-10,13,19,31H,1-2,11-12H2,(H,30,37)(H,34,38)(H,39,40)(H4,28,29,32,35,36)
InChIKeyXVOYGLABRSZMKM-UHFFFAOYSA-N
MW564.01 g/mol
LogP2.24
Rot. Bonds11

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

5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid (PubChem CID 14083097) has the molecular formula C26H26ClN9O4 and a molecular weight of 564.01 g/mol. Its IUPAC name is 5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
PubChem CID14083097
Molecular FormulaC26H26ClN9O4
Molecular Weight564.01 g/mol
Exact Mass563.18
IUPAC Name5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
SMILESNc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccc(Cl)cc4)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C26H26ClN9O4/c27-16-7-3-14(4-8-16)23(37)30-11-1-2-19(25(39)40)34-24(38)15-5-9-17(10-6-15)31-12-18-13-32-22-20(33-18)21(28)35-26(29)36-22/h3-10,13,19,31H,1-2,11-12H2,(H,30,37)(H,34,38)(H,39,40)(H4,28,29,32,35,36)
InChIKeyXVOYGLABRSZMKM-UHFFFAOYSA-N
XLogP2.24
TPSA211.13 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.01
LogP ≤ 52.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[(4-chlorobenzoyl)amino]-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-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid?
The IUPAC name of 5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid (CID 14083097) is 5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid.
What is the SMILES notation for 5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid?
The canonical SMILES for 5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid is Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccc(Cl)cc4)C(=O)O)cc3)cnc2n1.
What is the InChIKey of 5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid?
The InChIKey is XVOYGLABRSZMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN9O4/c27-16-7-3-14(4-8-16)23(37)30-11-1-2-19(25(39)40)34-24(38)15-5-9-17(10-6-15)31-12-18-13-32-22-20(33-18)21(28)35-26(29)36-22/h3-10,13,19,31H,1-2,11-12H2,(H,30,37)(H,34,38)(H,39,40)(H4,28,29,32,35,36).
What are the key properties of 5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid?
5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid has a molecular weight of 564.01 g/mol, XLogP of 2.24, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 14083097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).