diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-phenylethyl)amino]benzoyl]amino]pentanedioate

C31H36N8O5 — CID 131883762

IUPACdiethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-phenylethyl)amino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(N(CCc2ccccc2)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OCC
InChIInChI=1S/C31H36N8O5/c1-3-43-25(40)15-14-24(30(42)44-4-2)36-29(41)21-10-12-23(13-11-21)39(17-16-20-8-6-5-7-9-20)19-22-18-34-28-26(35-22)27(32)37-31(33)38-28/h5-13,18,24H,3-4,14-17,19H2,1-2H3,(H,36,41)(H4,32,33,34,37,38)/t24-/m0/s1
InChIKeyYWRCHMCLDAMVHK-DEOSSOPVSA-N
MW600.68 g/mol
LogP2.84
Rot. Bonds14

About diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-phenylethyl)amino]benzoyl]amino]pentanedioate

diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-phenylethyl)amino]benzoyl]amino]pentanedioate (PubChem CID 131883762) has the molecular formula C31H36N8O5 and a molecular weight of 600.68 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-phenylethyl)amino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-phenylethyl)amino]benzoyl]amino]pentanedioate
PubChem CID131883762
Molecular FormulaC31H36N8O5
Molecular Weight600.68 g/mol
Exact Mass600.28
IUPAC Namediethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-phenylethyl)amino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(N(CCc2ccccc2)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OCC
InChIInChI=1S/C31H36N8O5/c1-3-43-25(40)15-14-24(30(42)44-4-2)36-29(41)21-10-12-23(13-11-21)39(17-16-20-8-6-5-7-9-20)19-22-18-34-28-26(35-22)27(32)37-31(33)38-28/h5-13,18,24H,3-4,14-17,19H2,1-2H3,(H,36,41)(H4,32,33,34,37,38)/t24-/m0/s1
InChIKeyYWRCHMCLDAMVHK-DEOSSOPVSA-N
XLogP2.84
TPSA188.54 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-phenylethyl)amino]benzoyl]amino]pentanedioate with MolForge

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Related Compounds

dibenzyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
CID 13143496
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
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]benzoyl]amino]pentanedioic acid
CID 21144557
(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 58596737
sodium (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
CID 90675126
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[(1-ethoxy-1-oxododecan-2-yl)amino]-2-oxoethoxy]-5-oxopentanoic acid
CID 10818772
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-phenylpropanoic acid
CID 3052053
diethyl (2S)-2-[[6-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carbonyl]amino]pentanedioate
CID 11800215
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(ethylamino)-5-oxopentanoic acid
CID 58019692
5-[4-(2-aminoethyl)phenoxy]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid;5-[4-(2-aminoethyl)phenoxy]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 162029728
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-phenylethyl)amino]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-phenylethyl)amino]benzoyl]amino]pentanedioate (CID 131883762) is diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-phenylethyl)amino]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-phenylethyl)amino]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-phenylethyl)amino]benzoyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(N(CCc2ccccc2)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-phenylethyl)amino]benzoyl]amino]pentanedioate?
The InChIKey is YWRCHMCLDAMVHK-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H36N8O5/c1-3-43-25(40)15-14-24(30(42)44-4-2)36-29(41)21-10-12-23(13-11-21)39(17-16-20-8-6-5-7-9-20)19-22-18-34-28-26(35-22)27(32)37-31(33)38-28/h5-13,18,24H,3-4,14-17,19H2,1-2H3,(H,36,41)(H4,32,33,34,37,38)/t24-/m0/s1.
What are the key properties of diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-phenylethyl)amino]benzoyl]amino]pentanedioate?
diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-phenylethyl)amino]benzoyl]amino]pentanedioate has a molecular weight of 600.68 g/mol, XLogP of 2.84, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-phenylethyl)amino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 131883762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).