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

C22H24N8O5 — CID 10390407

IUPAC(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid
SMILESNc1nc(N)c2nc(CN3CCc4cc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)ccc43)cnc2n1
InChIInChI=1S/C22H24N8O5/c23-18-17-19(29-22(24)28-18)25-9-13(26-17)10-30-7-6-11-8-12(4-5-15(11)30)20(33)27-14(21(34)35)2-1-3-16(31)32/h4-5,8-9,14H,1-3,6-7,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/t14-/m0/s1
InChIKeyATNULGRYPWLXEQ-AWEZNQCLSA-N
MW480.49 g/mol
LogP0.58
Rot. Bonds9

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

(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid (PubChem CID 10390407) has the molecular formula C22H24N8O5 and a molecular weight of 480.49 g/mol. Its IUPAC name is (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid
PubChem CID10390407
Molecular FormulaC22H24N8O5
Molecular Weight480.49 g/mol
Exact Mass480.19
IUPAC Name(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid
SMILESNc1nc(N)c2nc(CN3CCc4cc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)ccc43)cnc2n1
InChIInChI=1S/C22H24N8O5/c23-18-17-19(29-22(24)28-18)25-9-13(26-17)10-30-7-6-11-8-12(4-5-15(11)30)20(33)27-14(21(34)35)2-1-3-16(31)32/h4-5,8-9,14H,1-3,6-7,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/t14-/m0/s1
InChIKeyATNULGRYPWLXEQ-AWEZNQCLSA-N
XLogP0.58
TPSA210.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Related Compounds

Methotrexate
CID 126941
Pralatrexate
CID 148121
Aminopterin
CID 169371
Sodium Methotrexate
CID 11329481
Methotrexate, (A+-)-
CID 4112
N-(4-(((2,4-Diamino-6-pteridinyl)methyl)amino)benzoyl)glutamic acid
CID 2154
Edatrexate
CID 6917908
Talotrexin
CID 130731
D-Amethopterin
CID 72440
Methotrexate monohydrate
CID 165528
10-Deazaaminopterin
CID 100516
Diethyl methotrexate
CID 94528

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid?
The IUPAC name of (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid (CID 10390407) is (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid.
What is the SMILES notation for (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid?
The canonical SMILES for (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid is Nc1nc(N)c2nc(CN3CCc4cc(C(=O)N[C@@H](CCCC(=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]hexanedioic acid?
The InChIKey is ATNULGRYPWLXEQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24N8O5/c23-18-17-19(29-22(24)28-18)25-9-13(26-17)10-30-7-6-11-8-12(4-5-15(11)30)20(33)27-14(21(34)35)2-1-3-16(31)32/h4-5,8-9,14H,1-3,6-7,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/t14-/m0/s1.
What are the key properties of (2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid?
(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid has a molecular weight of 480.49 g/mol, XLogP of 0.58, 9 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]hexanedioic acid is sourced from PubChem (CID 10390407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).