2-[[4-[[2-amino-4-[(4-boronophenyl)methoxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoic acid

C31H32BN9O9S — CID 142292412

IUPAC2-[[4-[[2-amino-4-[(4-boronophenyl)methoxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoic acid
SMILESCN(Cc1cnc2nc(N)nc(NC(=O)OCc3ccc(B(O)O)cc3)c2n1)c1ccc(C(=O)NC(CCC(=O)N2CCSC2=O)C(=O)O)cc1
InChIInChI=1S/C31H32BN9O9S/c1-40(21-8-4-18(5-9-21)27(43)36-22(28(44)45)10-11-23(42)41-12-13-51-31(41)47)15-20-14-34-25-24(35-20)26(38-29(33)37-25)39-30(46)50-16-17-2-6-19(7-3-17)32(48)49/h2-9,14,22,48-49H,10-13,15-16H2,1H3,(H,36,43)(H,44,45)(H3,33,34,37,38,39,46)
InChIKeyUQKKZNUKMABTFA-UHFFFAOYSA-N
MW717.53 g/mol
LogP0.73
Rot. Bonds13

About 2-[[4-[[2-amino-4-[(4-boronophenyl)methoxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoic acid

2-[[4-[[2-amino-4-[(4-boronophenyl)methoxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoic acid (PubChem CID 142292412) has the molecular formula C31H32BN9O9S and a molecular weight of 717.53 g/mol. Its IUPAC name is 2-[[4-[[2-amino-4-[(4-boronophenyl)methoxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoic acid.

Molecular Properties

Compound Name2-[[4-[[2-amino-4-[(4-boronophenyl)methoxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoic acid
PubChem CID142292412
Molecular FormulaC31H32BN9O9S
Molecular Weight717.53 g/mol
Exact Mass717.21
IUPAC Name2-[[4-[[2-amino-4-[(4-boronophenyl)methoxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoic acid
SMILESCN(Cc1cnc2nc(N)nc(NC(=O)OCc3ccc(B(O)O)cc3)c2n1)c1ccc(C(=O)NC(CCC(=O)N2CCSC2=O)C(=O)O)cc1
InChIInChI=1S/C31H32BN9O9S/c1-40(21-8-4-18(5-9-21)27(43)36-22(28(44)45)10-11-23(42)41-12-13-51-31(41)47)15-20-14-34-25-24(35-20)26(38-29(33)37-25)39-30(46)50-16-17-2-6-19(7-3-17)32(48)49/h2-9,14,22,48-49H,10-13,15-16H2,1H3,(H,36,43)(H,44,45)(H3,33,34,37,38,39,46)
InChIKeyUQKKZNUKMABTFA-UHFFFAOYSA-N
XLogP0.73
TPSA263.39 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.53
LogP ≤ 50.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[[4-[[2-amino-4-[(4-boronophenyl)methoxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)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

Related Compounds

tert-butyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoate
CID 142292369
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoic acid
CID 72989913
dibenzyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
CID 13143496
(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 58596737
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[4-(hydrazinylmethyl)phenyl]methoxy]-5-oxopentanoic acid
CID 70810322
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026478
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102388123
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(ethylamino)-5-oxopentanoic acid
CID 58019692
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026477

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-amino-4-[(4-boronophenyl)methoxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoic acid?
The IUPAC name of 2-[[4-[[2-amino-4-[(4-boronophenyl)methoxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoic acid (CID 142292412) is 2-[[4-[[2-amino-4-[(4-boronophenyl)methoxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoic acid.
What is the SMILES notation for 2-[[4-[[2-amino-4-[(4-boronophenyl)methoxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoic acid?
The canonical SMILES for 2-[[4-[[2-amino-4-[(4-boronophenyl)methoxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoic acid is CN(Cc1cnc2nc(N)nc(NC(=O)OCc3ccc(B(O)O)cc3)c2n1)c1ccc(C(=O)NC(CCC(=O)N2CCSC2=O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[[2-amino-4-[(4-boronophenyl)methoxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoic acid?
The InChIKey is UQKKZNUKMABTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BN9O9S/c1-40(21-8-4-18(5-9-21)27(43)36-22(28(44)45)10-11-23(42)41-12-13-51-31(41)47)15-20-14-34-25-24(35-20)26(38-29(33)37-25)39-30(46)50-16-17-2-6-19(7-3-17)32(48)49/h2-9,14,22,48-49H,10-13,15-16H2,1H3,(H,36,43)(H,44,45)(H3,33,34,37,38,39,46).
What are the key properties of 2-[[4-[[2-amino-4-[(4-boronophenyl)methoxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoic acid?
2-[[4-[[2-amino-4-[(4-boronophenyl)methoxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoic acid has a molecular weight of 717.53 g/mol, XLogP of 0.73, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-amino-4-[(4-boronophenyl)methoxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoic acid is sourced from PubChem (CID 142292412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).