(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid

C21H22N8O5 — CID 10412223

IUPAC(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid
SMILESNc1nc(N)c2nc(CN3CCc4cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc43)cnc2n1
InChIInChI=1S/C21H22N8O5/c22-17-16-18(28-21(23)27-17)24-8-12(25-16)9-29-6-5-10-7-11(1-3-14(10)29)19(32)26-13(20(33)34)2-4-15(30)31/h1,3,7-8,13H,2,4-6,9H2,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)/t13-/m0/s1
InChIKeyZKWUIJYWZOXYTQ-ZDUSSCGKSA-N
MW466.46 g/mol
LogP0.19
Rot. Bonds8

About (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid

(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid (PubChem CID 10412223) has the molecular formula C21H22N8O5 and a molecular weight of 466.46 g/mol. Its IUPAC name is (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid
PubChem CID10412223
Molecular FormulaC21H22N8O5
Molecular Weight466.46 g/mol
Exact Mass466.17
IUPAC Name(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid
SMILESNc1nc(N)c2nc(CN3CCc4cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc43)cnc2n1
InChIInChI=1S/C21H22N8O5/c22-17-16-18(28-21(23)27-17)24-8-12(25-16)9-29-6-5-10-7-11(1-3-14(10)29)19(32)26-13(20(33)34)2-4-15(30)31/h1,3,7-8,13H,2,4-6,9H2,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)/t13-/m0/s1
InChIKeyZKWUIJYWZOXYTQ-ZDUSSCGKSA-N
XLogP0.19
TPSA210.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid (CID 10412223) is (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid is Nc1nc(N)c2nc(CN3CCc4cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc43)cnc2n1.
What is the InChIKey of (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid?
The InChIKey is ZKWUIJYWZOXYTQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22N8O5/c22-17-16-18(28-21(23)27-17)24-8-12(25-16)9-29-6-5-10-7-11(1-3-14(10)29)19(32)26-13(20(33)34)2-4-15(30)31/h1,3,7-8,13H,2,4-6,9H2,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)/t13-/m0/s1.
What are the key properties of (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid?
(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid has a molecular weight of 466.46 g/mol, XLogP of 0.19, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 10412223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).