(2R)-2-[1-[(2,4-diaminopteridin-6-yl)methyl-oxidoamino]-2,3-dihydroindole-5-carbonyl]hexanedioic acid

C22H23N8O6- — CID 24901407

IUPAC(2R)-2-[1-[(2,4-diaminopteridin-6-yl)methyl-oxidoamino]-2,3-dihydroindole-5-carbonyl]hexanedioic acid
SMILESNc1nc(N)c2nc(CN([O-])N3CCc4cc(C(=O)[C@@H](CCCC(=O)O)C(=O)O)ccc43)cnc2n1
InChIInChI=1S/C22H23N8O6/c23-19-17-20(28-22(24)27-19)25-9-13(26-17)10-30(36)29-7-6-11-8-12(4-5-15(11)29)18(33)14(21(34)35)2-1-3-16(31)32/h4-5,8-9,14H,1-3,6-7,10H2,(H,31,32)(H,34,35)(H4,23,24,25,27,28)/q-1/t14-/m1/s1
InChIKeyREFYSIBSXSDIEF-CQSZACIVSA-N
MW495.48 g/mol
LogP1.00
Rot. Bonds10

About (2R)-2-[1-[(2,4-diaminopteridin-6-yl)methyl-oxidoamino]-2,3-dihydroindole-5-carbonyl]hexanedioic acid

(2R)-2-[1-[(2,4-diaminopteridin-6-yl)methyl-oxidoamino]-2,3-dihydroindole-5-carbonyl]hexanedioic acid (PubChem CID 24901407) has the molecular formula C22H23N8O6- and a molecular weight of 495.48 g/mol. Its IUPAC name is (2R)-2-[1-[(2,4-diaminopteridin-6-yl)methyl-oxidoamino]-2,3-dihydroindole-5-carbonyl]hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-[1-[(2,4-diaminopteridin-6-yl)methyl-oxidoamino]-2,3-dihydroindole-5-carbonyl]hexanedioic acid
PubChem CID24901407
Molecular FormulaC22H23N8O6-
Molecular Weight495.48 g/mol
Exact Mass495.17
IUPAC Name(2R)-2-[1-[(2,4-diaminopteridin-6-yl)methyl-oxidoamino]-2,3-dihydroindole-5-carbonyl]hexanedioic acid
SMILESNc1nc(N)c2nc(CN([O-])N3CCc4cc(C(=O)[C@@H](CCCC(=O)O)C(=O)O)ccc43)cnc2n1
InChIInChI=1S/C22H23N8O6/c23-19-17-20(28-22(24)27-19)25-9-13(26-17)10-30(36)29-7-6-11-8-12(4-5-15(11)29)18(33)14(21(34)35)2-1-3-16(31)32/h4-5,8-9,14H,1-3,6-7,10H2,(H,31,32)(H,34,35)(H4,23,24,25,27,28)/q-1/t14-/m1/s1
InChIKeyREFYSIBSXSDIEF-CQSZACIVSA-N
XLogP1.00
TPSA224.81 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-[(2,4-diaminopteridin-6-yl)methyl-oxidoamino]-2,3-dihydroindole-5-carbonyl]hexanedioic acid?
The IUPAC name of (2R)-2-[1-[(2,4-diaminopteridin-6-yl)methyl-oxidoamino]-2,3-dihydroindole-5-carbonyl]hexanedioic acid (CID 24901407) is (2R)-2-[1-[(2,4-diaminopteridin-6-yl)methyl-oxidoamino]-2,3-dihydroindole-5-carbonyl]hexanedioic acid.
What is the SMILES notation for (2R)-2-[1-[(2,4-diaminopteridin-6-yl)methyl-oxidoamino]-2,3-dihydroindole-5-carbonyl]hexanedioic acid?
The canonical SMILES for (2R)-2-[1-[(2,4-diaminopteridin-6-yl)methyl-oxidoamino]-2,3-dihydroindole-5-carbonyl]hexanedioic acid is Nc1nc(N)c2nc(CN([O-])N3CCc4cc(C(=O)[C@@H](CCCC(=O)O)C(=O)O)ccc43)cnc2n1.
What is the InChIKey of (2R)-2-[1-[(2,4-diaminopteridin-6-yl)methyl-oxidoamino]-2,3-dihydroindole-5-carbonyl]hexanedioic acid?
The InChIKey is REFYSIBSXSDIEF-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23N8O6/c23-19-17-20(28-22(24)27-19)25-9-13(26-17)10-30(36)29-7-6-11-8-12(4-5-15(11)29)18(33)14(21(34)35)2-1-3-16(31)32/h4-5,8-9,14H,1-3,6-7,10H2,(H,31,32)(H,34,35)(H4,23,24,25,27,28)/q-1/t14-/m1/s1.
What are the key properties of (2R)-2-[1-[(2,4-diaminopteridin-6-yl)methyl-oxidoamino]-2,3-dihydroindole-5-carbonyl]hexanedioic acid?
(2R)-2-[1-[(2,4-diaminopteridin-6-yl)methyl-oxidoamino]-2,3-dihydroindole-5-carbonyl]hexanedioic acid has a molecular weight of 495.48 g/mol, XLogP of 1.00, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-[(2,4-diaminopteridin-6-yl)methyl-oxidoamino]-2,3-dihydroindole-5-carbonyl]hexanedioic acid is sourced from PubChem (CID 24901407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).