2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid

C22H24N8O5S — CID 20730824

IUPAC2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid
SMILESNc1nc(N)c2nc(CN3CCSc4cc(C(=O)NC(CCCC(=O)O)C(=O)O)ccc43)cnc2n1
InChIInChI=1S/C22H24N8O5S/c23-18-17-19(29-22(24)28-18)25-9-12(26-17)10-30-6-7-36-15-8-11(4-5-14(15)30)20(33)27-13(21(34)35)2-1-3-16(31)32/h4-5,8-9,13H,1-3,6-7,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
InChIKeyWEEYASWRWODDTJ-UHFFFAOYSA-N
MW512.55 g/mol
LogP1.13
Rot. Bonds9

About 2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid

2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid (PubChem CID 20730824) has the molecular formula C22H24N8O5S and a molecular weight of 512.55 g/mol. Its IUPAC name is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid
PubChem CID20730824
Molecular FormulaC22H24N8O5S
Molecular Weight512.55 g/mol
Exact Mass512.16
IUPAC Name2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid
SMILESNc1nc(N)c2nc(CN3CCSc4cc(C(=O)NC(CCCC(=O)O)C(=O)O)ccc43)cnc2n1
InChIInChI=1S/C22H24N8O5S/c23-18-17-19(29-22(24)28-18)25-9-12(26-17)10-30-6-7-36-15-8-11(4-5-14(15)30)20(33)27-13(21(34)35)2-1-3-16(31)32/h4-5,8-9,13H,1-3,6-7,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
InChIKeyWEEYASWRWODDTJ-UHFFFAOYSA-N
XLogP1.13
TPSA210.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid with MolForge

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Related Compounds

diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]pentanedioate
CID 10698000
(2S)-2-amino-4-[[(3S)-3-carboxy-3-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]propyl]disulfanyl]butanoic acid
CID 159648572
(4S)-2-anilino-4-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid
CID 67612742
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid
CID 14058547
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026478
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102388123
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026477
azane;(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]-4-sulfobutanoic acid
CID 173242482
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoic acid
CID 72989913
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid?
The IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid (CID 20730824) is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid.
What is the SMILES notation for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid?
The canonical SMILES for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid is Nc1nc(N)c2nc(CN3CCSc4cc(C(=O)NC(CCCC(=O)O)C(=O)O)ccc43)cnc2n1.
What is the InChIKey of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid?
The InChIKey is WEEYASWRWODDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O5S/c23-18-17-19(29-22(24)28-18)25-9-12(26-17)10-30-6-7-36-15-8-11(4-5-14(15)30)20(33)27-13(21(34)35)2-1-3-16(31)32/h4-5,8-9,13H,1-3,6-7,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29).
What are the key properties of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid?
2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid has a molecular weight of 512.55 g/mol, XLogP of 1.13, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid is sourced from PubChem (CID 20730824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).