(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid

C18H22F3N7O7 — CID 166594624

IUPAC(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid
SMILESNC1NC(=O)C(CC(=O)Nc2cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C(F)(F)F)c2)C(N)N1
InChIInChI=1S/C18H22F3N7O7/c19-18(20,21)8-3-6(25-10(29)4-7-13(22)27-17(23)28-14(7)32)5-24-12(8)15(33)26-9(16(34)35)1-2-11(30)31/h3,5,7,9,13,17,27H,1-2,4,22-23H2,(H,25,29)(H,26,33)(H,28,32)(H,30,31)(H,34,35)/t7?,9-,13?,17?/m0/s1
InChIKeyFDWDOIABGUMBEL-ACVITNRYSA-N
MW505.41 g/mol
LogP-1.66
Rot. Bonds9

About (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid (PubChem CID 166594624) has the molecular formula C18H22F3N7O7 and a molecular weight of 505.41 g/mol. Its IUPAC name is (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid
PubChem CID166594624
Molecular FormulaC18H22F3N7O7
Molecular Weight505.41 g/mol
Exact Mass505.15
IUPAC Name(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid
SMILESNC1NC(=O)C(CC(=O)Nc2cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C(F)(F)F)c2)C(N)N1
InChIInChI=1S/C18H22F3N7O7/c19-18(20,21)8-3-6(25-10(29)4-7-13(22)27-17(23)28-14(7)32)5-24-12(8)15(33)26-9(16(34)35)1-2-11(30)31/h3,5,7,9,13,17,27H,1-2,4,22-23H2,(H,25,29)(H,26,33)(H,28,32)(H,30,31)(H,34,35)/t7?,9-,13?,17?/m0/s1
InChIKeyFDWDOIABGUMBEL-ACVITNRYSA-N
XLogP-1.66
TPSA238.86 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 5-1.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid (CID 166594624) is (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid is NC1NC(=O)C(CC(=O)Nc2cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C(F)(F)F)c2)C(N)N1.
What is the InChIKey of (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is FDWDOIABGUMBEL-ACVITNRYSA-N. The full InChI is InChI=1S/C18H22F3N7O7/c19-18(20,21)8-3-6(25-10(29)4-7-13(22)27-17(23)28-14(7)32)5-24-12(8)15(33)26-9(16(34)35)1-2-11(30)31/h3,5,7,9,13,17,27H,1-2,4,22-23H2,(H,25,29)(H,26,33)(H,28,32)(H,30,31)(H,34,35)/t7?,9-,13?,17?/m0/s1.
What are the key properties of (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 505.41 g/mol, XLogP of -1.66, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[[2-(2,4-diamino-6-oxo-1,3-diazinan-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 166594624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).