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

C27H26ClN9O5 — CID 14083085

IUPAC5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanoic acid
SMILESNc1nc(N)c2nc(CN(C=O)c3ccc(C(=O)NC(CCCNC(=O)c4ccc(Cl)cc4)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C27H26ClN9O5/c28-17-7-3-15(4-8-17)24(39)31-11-1-2-20(26(41)42)34-25(40)16-5-9-19(10-6-16)37(14-38)13-18-12-32-23-21(33-18)22(29)35-27(30)36-23/h3-10,12,14,20H,1-2,11,13H2,(H,31,39)(H,34,40)(H,41,42)(H4,29,30,32,35,36)
InChIKeyXVKWCKAUCRQXJE-UHFFFAOYSA-N
MW592.02 g/mol
LogP1.79
Rot. Bonds12

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

5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanoic acid (PubChem CID 14083085) has the molecular formula C27H26ClN9O5 and a molecular weight of 592.02 g/mol. Its IUPAC name is 5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanoic acid
PubChem CID14083085
Molecular FormulaC27H26ClN9O5
Molecular Weight592.02 g/mol
Exact Mass591.17
IUPAC Name5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanoic acid
SMILESNc1nc(N)c2nc(CN(C=O)c3ccc(C(=O)NC(CCCNC(=O)c4ccc(Cl)cc4)C(=O)O)cc3)cnc2n1
InChIInChI=1S/C27H26ClN9O5/c28-17-7-3-15(4-8-17)24(39)31-11-1-2-20(26(41)42)34-25(40)16-5-9-19(10-6-16)37(14-38)13-18-12-32-23-21(33-18)22(29)35-27(30)36-23/h3-10,12,14,20H,1-2,11,13H2,(H,31,39)(H,34,40)(H,41,42)(H4,29,30,32,35,36)
InChIKeyXVKWCKAUCRQXJE-UHFFFAOYSA-N
XLogP1.79
TPSA219.41 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.02
LogP ≤ 51.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]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)methyl-formylamino]benzoyl]amino]pentanoic acid?
The IUPAC name of 5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanoic acid (CID 14083085) is 5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanoic acid.
What is the SMILES notation for 5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanoic acid?
The canonical SMILES for 5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanoic acid is Nc1nc(N)c2nc(CN(C=O)c3ccc(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)methyl-formylamino]benzoyl]amino]pentanoic acid?
The InChIKey is XVKWCKAUCRQXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN9O5/c28-17-7-3-15(4-8-17)24(39)31-11-1-2-20(26(41)42)34-25(40)16-5-9-19(10-6-16)37(14-38)13-18-12-32-23-21(33-18)22(29)35-27(30)36-23/h3-10,12,14,20H,1-2,11,13H2,(H,31,39)(H,34,40)(H,41,42)(H4,29,30,32,35,36).
What are the key properties of 5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanoic acid?
5-[(4-chlorobenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanoic acid has a molecular weight of 592.02 g/mol, XLogP of 1.79, 12 rotatable bonds, 5 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)methyl-formylamino]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 14083085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).