diethyl (2S)-2-[[6-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carbonyl]amino]pentanedioate

C25H32N8O5 — CID 11800215

IUPACdiethyl (2S)-2-[[6-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(C(CC)Cc2cnc3nc(N)nc(N)c3n2)nc1)C(=O)OCC
InChIInChI=1S/C25H32N8O5/c1-4-14(11-16-13-29-22-20(30-16)21(26)32-25(27)33-22)17-8-7-15(12-28-17)23(35)31-18(24(36)38-6-3)9-10-19(34)37-5-2/h7-8,12-14,18H,4-6,9-11H2,1-3H3,(H,31,35)(H4,26,27,29,32,33)/t14?,18-/m0/s1
InChIKeyLFQZPTADGYDANM-IBYPIGCZSA-N
MW524.58 g/mol
LogP1.72
Rot. Bonds12

About diethyl (2S)-2-[[6-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carbonyl]amino]pentanedioate

diethyl (2S)-2-[[6-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carbonyl]amino]pentanedioate (PubChem CID 11800215) has the molecular formula C25H32N8O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is diethyl (2S)-2-[[6-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[6-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carbonyl]amino]pentanedioate
PubChem CID11800215
Molecular FormulaC25H32N8O5
Molecular Weight524.58 g/mol
Exact Mass524.25
IUPAC Namediethyl (2S)-2-[[6-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(C(CC)Cc2cnc3nc(N)nc(N)c3n2)nc1)C(=O)OCC
InChIInChI=1S/C25H32N8O5/c1-4-14(11-16-13-29-22-20(30-16)21(26)32-25(27)33-22)17-8-7-15(12-28-17)23(35)31-18(24(36)38-6-3)9-10-19(34)37-5-2/h7-8,12-14,18H,4-6,9-11H2,1-3H3,(H,31,35)(H4,26,27,29,32,33)/t14?,18-/m0/s1
InChIKeyLFQZPTADGYDANM-IBYPIGCZSA-N
XLogP1.72
TPSA198.19 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze diethyl (2S)-2-[[6-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carbonyl]amino]pentanedioate with MolForge

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Related Compounds

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
diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-phenylethyl)amino]benzoyl]amino]pentanedioate
CID 131883762
diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate
CID 123619721
diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]pentanedioate
CID 10698000
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-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 118201161
(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-[1-(2,4-diaminopteridin-6-yl)hex-4-en-2-yl]benzoyl]amino]pentanedioic acid
CID 123160353
(2S)-2-[[4-[(2S)-1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid
CID 23230419
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[(1-ethoxy-1-oxododecan-2-yl)amino]-2-oxoethoxy]-5-oxopentanoic acid
CID 10818772
diethyl (2S)-2-[[4-[1-(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)pent-4-en-2-yl]benzoyl]amino]pentanedioate
CID 10530665
(2S)-2-acetamido-6-diazo-5-oxohexanoic acid;(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid;hydron;chloride
CID 174553506

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[6-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carbonyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[6-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carbonyl]amino]pentanedioate (CID 11800215) is diethyl (2S)-2-[[6-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carbonyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[6-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carbonyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[6-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carbonyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(C(CC)Cc2cnc3nc(N)nc(N)c3n2)nc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[6-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carbonyl]amino]pentanedioate?
The InChIKey is LFQZPTADGYDANM-IBYPIGCZSA-N. The full InChI is InChI=1S/C25H32N8O5/c1-4-14(11-16-13-29-22-20(30-16)21(26)32-25(27)33-22)17-8-7-15(12-28-17)23(35)31-18(24(36)38-6-3)9-10-19(34)37-5-2/h7-8,12-14,18H,4-6,9-11H2,1-3H3,(H,31,35)(H4,26,27,29,32,33)/t14?,18-/m0/s1.
What are the key properties of diethyl (2S)-2-[[6-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carbonyl]amino]pentanedioate?
diethyl (2S)-2-[[6-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carbonyl]amino]pentanedioate has a molecular weight of 524.58 g/mol, XLogP of 1.72, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[6-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carbonyl]amino]pentanedioate is sourced from PubChem (CID 11800215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).