potassium;but-1-yne;(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-hydroxy-5-oxopentanoate

C24H26KN7O5 — CID 144564588

IUPACpotassium;but-1-yne;(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-hydroxy-5-oxopentanoate
SMILESC#CCC.Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1.[K+]
InChIInChI=1S/C20H21N7O5.C4H6.K/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29;1-3-4-2;/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27);1H,4H2,2H3;/q;;+1/p-1/t13-;;/m0../s1
InChIKeyPURHLTKDNXKOAP-GXKRWWSZSA-M
MW531.61 g/mol
LogP-2.88
Rot. Bonds9

About potassium;but-1-yne;(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-hydroxy-5-oxopentanoate

potassium;but-1-yne;(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-hydroxy-5-oxopentanoate (PubChem CID 144564588) has the molecular formula C24H26KN7O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is potassium;but-1-yne;(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-hydroxy-5-oxopentanoate.

Molecular Properties

Compound Namepotassium;but-1-yne;(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-hydroxy-5-oxopentanoate
PubChem CID144564588
Molecular FormulaC24H26KN7O5
Molecular Weight531.61 g/mol
Exact Mass531.16
IUPAC Namepotassium;but-1-yne;(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-hydroxy-5-oxopentanoate
SMILESC#CCC.Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1.[K+]
InChIInChI=1S/C20H21N7O5.C4H6.K/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29;1-3-4-2;/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27);1H,4H2,2H3;/q;;+1/p-1/t13-;;/m0../s1
InChIKeyPURHLTKDNXKOAP-GXKRWWSZSA-M
XLogP-2.88
TPSA210.13 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 5-2.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze potassium;but-1-yne;(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-hydroxy-5-oxopentanoate with MolForge

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

Launch Full Analysis

Related Compounds

sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 74089514
(2S)-2-[[4-[(2S)-1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid
CID 23230419
(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[(4-methylbenzoyl)amino]pentanoic acid
CID 166938204
(4S)-4-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 165368592
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553
acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 139392161
(2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
CID 92527302
(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 118201161
(2S)-2-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioate
CID 134820024

Frequently Asked Questions

What is the IUPAC name of potassium;but-1-yne;(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-hydroxy-5-oxopentanoate?
The IUPAC name of potassium;but-1-yne;(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-hydroxy-5-oxopentanoate (CID 144564588) is potassium;but-1-yne;(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-hydroxy-5-oxopentanoate.
What is the SMILES notation for potassium;but-1-yne;(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-hydroxy-5-oxopentanoate?
The canonical SMILES for potassium;but-1-yne;(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-hydroxy-5-oxopentanoate is C#CCC.Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc3)cnc2n1.[K+].
What is the InChIKey of potassium;but-1-yne;(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-hydroxy-5-oxopentanoate?
The InChIKey is PURHLTKDNXKOAP-GXKRWWSZSA-M. The full InChI is InChI=1S/C20H21N7O5.C4H6.K/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29;1-3-4-2;/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27);1H,4H2,2H3;/q;;+1/p-1/t13-;;/m0../s1.
What are the key properties of potassium;but-1-yne;(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-hydroxy-5-oxopentanoate?
potassium;but-1-yne;(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-hydroxy-5-oxopentanoate has a molecular weight of 531.61 g/mol, XLogP of -2.88, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;but-1-yne;(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-hydroxy-5-oxopentanoate is sourced from PubChem (CID 144564588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).