(2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid

C23H30N8O5 — CID 168850118

IUPAC(2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid
SMILESCC(C)(C)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3c(n2)C(O)N=C(N)N3)cc1)C(=O)O
InChIInChI=1S/C23H30N8O5/c1-23(2,3)31-16(32)9-8-15(21(35)36)28-19(33)12-4-6-13(7-5-12)25-10-14-11-26-18-17(27-14)20(34)30-22(24)29-18/h4-7,11,15,20,25,34H,8-10H2,1-3H3,(H,28,33)(H,31,32)(H,35,36)(H3,24,26,29,30)/t15-,20?/m0/s1
InChIKeyDYYLPARBPRZQPV-OOJLDXBWSA-N
MW498.54 g/mol
LogP0.70
Rot. Bonds9

About (2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid (PubChem CID 168850118) has the molecular formula C23H30N8O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid
PubChem CID168850118
Molecular FormulaC23H30N8O5
Molecular Weight498.54 g/mol
Exact Mass498.23
IUPAC Name(2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid
SMILESCC(C)(C)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3c(n2)C(O)N=C(N)N3)cc1)C(=O)O
InChIInChI=1S/C23H30N8O5/c1-23(2,3)31-16(32)9-8-15(21(35)36)28-19(33)12-4-6-13(7-5-12)25-10-14-11-26-18-17(27-14)20(34)30-22(24)29-18/h4-7,11,15,20,25,34H,8-10H2,1-3H3,(H,28,33)(H,31,32)(H,35,36)(H3,24,26,29,30)/t15-,20?/m0/s1
InChIKeyDYYLPARBPRZQPV-OOJLDXBWSA-N
XLogP0.70
TPSA203.95 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 50.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid 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

(2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid
CID 171621327
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 164762804
2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid
CID 136987207
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-1-carboxypropan-2-yl]amino]-5-oxopentanoic acid
CID 136591426
(2R)-2-[[(4S)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 137168942
(2S)-2-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 135564711
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(2-methylpropylamino)-5-oxopentanoic acid
CID 159673914
acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175060342
(2S)-2-[[4-[(2-amino-4-hydroxy-1,4,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 58391626
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
(2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 151947786
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 135932484

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid (CID 168850118) is (2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid is CC(C)(C)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3c(n2)C(O)N=C(N)N3)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid?
The InChIKey is DYYLPARBPRZQPV-OOJLDXBWSA-N. The full InChI is InChI=1S/C23H30N8O5/c1-23(2,3)31-16(32)9-8-15(21(35)36)28-19(33)12-4-6-13(7-5-12)25-10-14-11-26-18-17(27-14)20(34)30-22(24)29-18/h4-7,11,15,20,25,34H,8-10H2,1-3H3,(H,28,33)(H,31,32)(H,35,36)(H3,24,26,29,30)/t15-,20?/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid?
(2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid has a molecular weight of 498.54 g/mol, XLogP of 0.70, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid is sourced from PubChem (CID 168850118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).