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

C16H22N8O7 — CID 166594595

IUPAC(2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioic acid
SMILESNC1NC(=O)C(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc2)C(N)N1
InChIInChI=1S/C16H22N8O7/c17-11-10(13(28)24-15(18)23-11)22-16(31)20-6-1-2-7(19-5-6)12(27)21-8(14(29)30)3-4-9(25)26/h1-2,5,8,10-11,15,23H,3-4,17-18H2,(H,21,27)(H,24,28)(H,25,26)(H,29,30)(H2,20,22,31)/t8-,10?,11?,15?/m0/s1
InChIKeyXZVJJHCGXTUURP-CVVVRQAISA-N
MW438.40 g/mol
LogP-3.13
Rot. Bonds8

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

(2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioic acid (PubChem CID 166594595) has the molecular formula C16H22N8O7 and a molecular weight of 438.40 g/mol. Its IUPAC name is (2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioic acid
PubChem CID166594595
Molecular FormulaC16H22N8O7
Molecular Weight438.40 g/mol
Exact Mass438.16
IUPAC Name(2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioic acid
SMILESNC1NC(=O)C(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc2)C(N)N1
InChIInChI=1S/C16H22N8O7/c17-11-10(13(28)24-15(18)23-11)22-16(31)20-6-1-2-7(19-5-6)12(27)21-8(14(29)30)3-4-9(25)26/h1-2,5,8,10-11,15,23H,3-4,17-18H2,(H,21,27)(H,24,28)(H,25,26)(H,29,30)(H2,20,22,31)/t8-,10?,11?,15?/m0/s1
InChIKeyXZVJJHCGXTUURP-CVVVRQAISA-N
XLogP-3.13
TPSA250.89 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.40
LogP ≤ 5-3.13
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]pyridine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioic acid (CID 166594595) is (2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-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]pyridine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioic acid is NC1NC(=O)C(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc2)C(N)N1.
What is the InChIKey of (2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is XZVJJHCGXTUURP-CVVVRQAISA-N. The full InChI is InChI=1S/C16H22N8O7/c17-11-10(13(28)24-15(18)23-11)22-16(31)20-6-1-2-7(19-5-6)12(27)21-8(14(29)30)3-4-9(25)26/h1-2,5,8,10-11,15,23H,3-4,17-18H2,(H,21,27)(H,24,28)(H,25,26)(H,29,30)(H2,20,22,31)/t8-,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]pyridine-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[5-[(2,4-diamino-6-oxo-1,3-diazinan-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 438.40 g/mol, XLogP of -3.13, 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]pyridine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 166594595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).