diethyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate

C22H26F3N7O7 — CID 153353411

IUPACdiethyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)Cc2c(N)nc(N)[nH]c2=O)cc1C(F)(F)F)C(=O)OCC
InChIInChI=1S/C22H26F3N7O7/c1-3-38-15(34)6-5-13(20(37)39-4-2)30-19(36)16-12(22(23,24)25)7-10(9-28-16)29-14(33)8-11-17(26)31-21(27)32-18(11)35/h7,9,13H,3-6,8H2,1-2H3,(H,29,33)(H,30,36)(H5,26,27,31,32,35)/t13-/m0/s1
InChIKeyMYJBYWWFCLTAEC-ZDUSSCGKSA-N
MW557.49 g/mol
LogP0.53
Rot. Bonds11

About diethyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate

diethyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate (PubChem CID 153353411) has the molecular formula C22H26F3N7O7 and a molecular weight of 557.49 g/mol. Its IUPAC name is diethyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate
PubChem CID153353411
Molecular FormulaC22H26F3N7O7
Molecular Weight557.49 g/mol
Exact Mass557.18
IUPAC Namediethyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)Cc2c(N)nc(N)[nH]c2=O)cc1C(F)(F)F)C(=O)OCC
InChIInChI=1S/C22H26F3N7O7/c1-3-38-15(34)6-5-13(20(37)39-4-2)30-19(36)16-12(22(23,24)25)7-10(9-28-16)29-14(33)8-11-17(26)31-21(27)32-18(11)35/h7,9,13H,3-6,8H2,1-2H3,(H,29,33)(H,30,36)(H5,26,27,31,32,35)/t13-/m0/s1
InChIKeyMYJBYWWFCLTAEC-ZDUSSCGKSA-N
XLogP0.53
TPSA221.48 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.49
LogP ≤ 50.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate (CID 153353411) is diethyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)Cc2c(N)nc(N)[nH]c2=O)cc1C(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?
The InChIKey is MYJBYWWFCLTAEC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H26F3N7O7/c1-3-38-15(34)6-5-13(20(37)39-4-2)30-19(36)16-12(22(23,24)25)7-10(9-28-16)29-14(33)8-11-17(26)31-21(27)32-18(11)35/h7,9,13H,3-6,8H2,1-2H3,(H,29,33)(H,30,36)(H5,26,27,31,32,35)/t13-/m0/s1.
What are the key properties of diethyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?
diethyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate has a molecular weight of 557.49 g/mol, XLogP of 0.53, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 153353411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).