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

C16H21FN8O7 — CID 166594600

IUPAC(2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid
SMILESNC1NC(=O)C(NC(=O)Nc2cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c2)C(N)N1
InChIInChI=1S/C16H21FN8O7/c17-6-3-5(21-16(32)23-10-11(18)24-15(19)25-13(10)29)4-20-9(6)12(28)22-7(14(30)31)1-2-8(26)27/h3-4,7,10-11,15,24H,1-2,18-19H2,(H,22,28)(H,25,29)(H,26,27)(H,30,31)(H2,21,23,32)/t7-,10?,11?,15?/m0/s1
InChIKeyWYYWARBKCFBQMR-KWLOFTSFSA-N
MW456.39 g/mol
LogP-2.99
Rot. Bonds8

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

(2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid (PubChem CID 166594600) has the molecular formula C16H21FN8O7 and a molecular weight of 456.39 g/mol. Its IUPAC name is (2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid
PubChem CID166594600
Molecular FormulaC16H21FN8O7
Molecular Weight456.39 g/mol
Exact Mass456.15
IUPAC Name(2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid
SMILESNC1NC(=O)C(NC(=O)Nc2cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c2)C(N)N1
InChIInChI=1S/C16H21FN8O7/c17-6-3-5(21-16(32)23-10-11(18)24-15(19)25-13(10)29)4-20-9(6)12(28)22-7(14(30)31)1-2-8(26)27/h3-4,7,10-11,15,24H,1-2,18-19H2,(H,22,28)(H,25,29)(H,26,27)(H,30,31)(H2,21,23,32)/t7-,10?,11?,15?/m0/s1
InChIKeyWYYWARBKCFBQMR-KWLOFTSFSA-N
XLogP-2.99
TPSA250.89 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 5-2.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid (CID 166594600) is (2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid is NC1NC(=O)C(NC(=O)Nc2cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c2)C(N)N1.
What is the InChIKey of (2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is WYYWARBKCFBQMR-KWLOFTSFSA-N. The full InChI is InChI=1S/C16H21FN8O7/c17-6-3-5(21-16(32)23-10-11(18)24-15(19)25-13(10)29)4-20-9(6)12(28)22-7(14(30)31)1-2-8(26)27/h3-4,7,10-11,15,24H,1-2,18-19H2,(H,22,28)(H,25,29)(H,26,27)(H,30,31)(H2,21,23,32)/t7-,10?,11?,15?/m0/s1.
What are the key properties of (2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 456.39 g/mol, XLogP of -2.99, 8 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 166594600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).