dibenzyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate

C34H34N8O5 — CID 13143496

IUPACdibenzyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C34H34N8O5/c1-42(19-25-18-37-31-29(38-25)30(35)40-34(36)41-31)26-14-12-24(13-15-26)32(44)39-27(33(45)47-21-23-10-6-3-7-11-23)16-17-28(43)46-20-22-8-4-2-5-9-22/h2-15,18,27H,16-17,19-21H2,1H3,(H,39,44)(H4,35,36,37,40,41)
InChIKeyVQIPKIZPEATZLC-UHFFFAOYSA-N
MW634.70 g/mol
LogP3.59
Rot. Bonds13

About dibenzyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate

dibenzyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate (PubChem CID 13143496) has the molecular formula C34H34N8O5 and a molecular weight of 634.70 g/mol. Its IUPAC name is dibenzyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namedibenzyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
PubChem CID13143496
Molecular FormulaC34H34N8O5
Molecular Weight634.70 g/mol
Exact Mass634.27
IUPAC Namedibenzyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C34H34N8O5/c1-42(19-25-18-37-31-29(38-25)30(35)40-34(36)41-31)26-14-12-24(13-15-26)32(44)39-27(33(45)47-21-23-10-6-3-7-11-23)16-17-28(43)46-20-22-8-4-2-5-9-22/h2-15,18,27H,16-17,19-21H2,1H3,(H,39,44)(H4,35,36,37,40,41)
InChIKeyVQIPKIZPEATZLC-UHFFFAOYSA-N
XLogP3.59
TPSA188.54 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.70
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze dibenzyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate with MolForge

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Related Compounds

(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 58596737
4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[4-(hydrazinylmethyl)phenyl]methoxy]-5-oxopentanoic acid
CID 70810322
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-phenylpropanoic acid
CID 3052053
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
bis[(6-chloro-1,3-benzodioxol-5-yl)methyl] (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
CID 97289227
(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
diethyl (2S)-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]pentanedioate
CID 90675124

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate?
The IUPAC name of dibenzyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate (CID 13143496) is dibenzyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate.
What is the SMILES notation for dibenzyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate?
The canonical SMILES for dibenzyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of dibenzyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate?
The InChIKey is VQIPKIZPEATZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O5/c1-42(19-25-18-37-31-29(38-25)30(35)40-34(36)41-31)26-14-12-24(13-15-26)32(44)39-27(33(45)47-21-23-10-6-3-7-11-23)16-17-28(43)46-20-22-8-4-2-5-9-22/h2-15,18,27H,16-17,19-21H2,1H3,(H,39,44)(H4,35,36,37,40,41).
What are the key properties of dibenzyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate?
dibenzyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate has a molecular weight of 634.70 g/mol, XLogP of 3.59, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 13143496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).