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

C22H22N8O5 — CID 18540590

IUPAC2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]hexanedioic acid
SMILESNc1nc(N)c2nc(Cn3ccc4cc(C(=O)NC(CCCC(=O)O)C(=O)O)ccc43)cnc2n1
InChIInChI=1S/C22H22N8O5/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/h4-9,14H,1-3,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
InChIKeyCPWLMCVEGYLHEG-UHFFFAOYSA-N
MW478.47 g/mol
LogP1.03
Rot. Bonds9

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

2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]hexanedioic acid (PubChem CID 18540590) has the molecular formula C22H22N8O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is 2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]hexanedioic acid.

Molecular Properties

Compound Name2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]hexanedioic acid
PubChem CID18540590
Molecular FormulaC22H22N8O5
Molecular Weight478.47 g/mol
Exact Mass478.17
IUPAC Name2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]hexanedioic acid
SMILESNc1nc(N)c2nc(Cn3ccc4cc(C(=O)NC(CCCC(=O)O)C(=O)O)ccc43)cnc2n1
InChIInChI=1S/C22H22N8O5/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/h4-9,14H,1-3,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
InChIKeyCPWLMCVEGYLHEG-UHFFFAOYSA-N
XLogP1.03
TPSA212.23 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]hexanedioic acid?
The IUPAC name of 2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]hexanedioic acid (CID 18540590) is 2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]hexanedioic acid.
What is the SMILES notation for 2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]hexanedioic acid?
The canonical SMILES for 2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]hexanedioic acid is Nc1nc(N)c2nc(Cn3ccc4cc(C(=O)NC(CCCC(=O)O)C(=O)O)ccc43)cnc2n1.
What is the InChIKey of 2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]hexanedioic acid?
The InChIKey is CPWLMCVEGYLHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O5/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/h4-9,14H,1-3,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29).
What are the key properties of 2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]hexanedioic acid?
2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]hexanedioic acid has a molecular weight of 478.47 g/mol, XLogP of 1.03, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]hexanedioic acid is sourced from PubChem (CID 18540590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).