diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]pentanedioate

C25H30N8O5S — CID 10698000

IUPACdiethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc2c(c1)SCCN2Cc1cnc2nc(N)nc(N)c2n1)C(=O)OCC
InChIInChI=1S/C25H30N8O5S/c1-3-37-19(34)8-6-16(24(36)38-4-2)30-23(35)14-5-7-17-18(11-14)39-10-9-33(17)13-15-12-28-22-20(29-15)21(26)31-25(27)32-22/h5,7,11-12,16H,3-4,6,8-10,13H2,1-2H3,(H,30,35)(H4,26,27,28,31,32)/t16-/m0/s1
InChIKeyZBLGWCDWBHIKLR-INIZCTEOSA-N
MW554.63 g/mol
LogP1.70
Rot. Bonds10

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

diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]pentanedioate (PubChem CID 10698000) has the molecular formula C25H30N8O5S and a molecular weight of 554.63 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]pentanedioate
PubChem CID10698000
Molecular FormulaC25H30N8O5S
Molecular Weight554.63 g/mol
Exact Mass554.21
IUPAC Namediethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc2c(c1)SCCN2Cc1cnc2nc(N)nc(N)c2n1)C(=O)OCC
InChIInChI=1S/C25H30N8O5S/c1-3-37-19(34)8-6-16(24(36)38-4-2)30-23(35)14-5-7-17-18(11-14)39-10-9-33(17)13-15-12-28-22-20(29-15)21(26)31-25(27)32-22/h5,7,11-12,16H,3-4,6,8-10,13H2,1-2H3,(H,30,35)(H4,26,27,28,31,32)/t16-/m0/s1
InChIKeyZBLGWCDWBHIKLR-INIZCTEOSA-N
XLogP1.70
TPSA188.54 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Related Compounds

2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid
CID 20730824
diethyl (2S)-2-[[6-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]pyridine-3-carbonyl]amino]pentanedioate
CID 11800215
diethyl (2S)-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]pentanedioate
CID 90675124
(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
sodium (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
CID 90675126
diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-phenylethyl)amino]benzoyl]amino]pentanedioate
CID 131883762
methyl 4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxylate
CID 18961817
tert-butyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoate
CID 142292369
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[(1-ethoxy-1-oxododecan-2-yl)amino]-2-oxoethoxy]-5-oxopentanoic acid
CID 10818772
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
1-[(2,4-diaminopteridin-6-yl)methyl]-N-[4-(methylamino)butyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 168967314

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]pentanedioate (CID 10698000) is diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc2c(c1)SCCN2Cc1cnc2nc(N)nc(N)c2n1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]pentanedioate?
The InChIKey is ZBLGWCDWBHIKLR-INIZCTEOSA-N. The full InChI is InChI=1S/C25H30N8O5S/c1-3-37-19(34)8-6-16(24(36)38-4-2)30-23(35)14-5-7-17-18(11-14)39-10-9-33(17)13-15-12-28-22-20(29-15)21(26)31-25(27)32-22/h5,7,11-12,16H,3-4,6,8-10,13H2,1-2H3,(H,30,35)(H4,26,27,28,31,32)/t16-/m0/s1.
What are the key properties of diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]pentanedioate?
diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]pentanedioate has a molecular weight of 554.63 g/mol, XLogP of 1.70, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]pentanedioate is sourced from PubChem (CID 10698000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).