2-[[5-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carbonyl]amino]pentanedioic acid

C20H23N7O5S — CID 10344782

IUPAC2-[[5-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carbonyl]amino]pentanedioic acid
SMILESCCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)s1
InChIInChI=1S/C20H23N7O5S/c1-2-9(7-10-8-23-17-15(24-10)16(21)26-20(22)27-17)12-4-5-13(33-12)18(30)25-11(19(31)32)3-6-14(28)29/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)
InChIKeyGEHSFAONYUHADA-UHFFFAOYSA-N
MW473.52 g/mol
LogP1.43
Rot. Bonds10

About 2-[[5-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carbonyl]amino]pentanedioic acid

2-[[5-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carbonyl]amino]pentanedioic acid (PubChem CID 10344782) has the molecular formula C20H23N7O5S and a molecular weight of 473.52 g/mol. Its IUPAC name is 2-[[5-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[5-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carbonyl]amino]pentanedioic acid
PubChem CID10344782
Molecular FormulaC20H23N7O5S
Molecular Weight473.52 g/mol
Exact Mass473.15
IUPAC Name2-[[5-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carbonyl]amino]pentanedioic acid
SMILESCCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)s1
InChIInChI=1S/C20H23N7O5S/c1-2-9(7-10-8-23-17-15(24-10)16(21)26-20(22)27-17)12-4-5-13(33-12)18(30)25-11(19(31)32)3-6-14(28)29/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)
InChIKeyGEHSFAONYUHADA-UHFFFAOYSA-N
XLogP1.43
TPSA207.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of 2-[[5-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carbonyl]amino]pentanedioic acid (CID 10344782) is 2-[[5-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[5-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[5-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carbonyl]amino]pentanedioic acid is CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)s1.
What is the InChIKey of 2-[[5-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carbonyl]amino]pentanedioic acid?
The InChIKey is GEHSFAONYUHADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O5S/c1-2-9(7-10-8-23-17-15(24-10)16(21)26-20(22)27-17)12-4-5-13(33-12)18(30)25-11(19(31)32)3-6-14(28)29/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27).
What are the key properties of 2-[[5-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carbonyl]amino]pentanedioic acid?
2-[[5-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carbonyl]amino]pentanedioic acid has a molecular weight of 473.52 g/mol, XLogP of 1.43, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]thiophene-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 10344782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).