(2R)-2-[[3,6-diamino-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioic acid

C14H16N6O10 — CID 53389121

IUPAC(2R)-2-[[3,6-diamino-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioic acid
SMILESNc1nc(C(=O)N[C@H](CC(=O)O)C(=O)O)c(N)nc1C(=O)N[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C14H16N6O10/c15-9-7(11(25)17-3(13(27)28)1-5(21)22)19-10(16)8(20-9)12(26)18-4(14(29)30)2-6(23)24/h3-4H,1-2H2,(H2,16,19)(H2,15,20)(H,17,25)(H,18,26)(H,21,22)(H,23,24)(H,27,28)(H,29,30)/t3-,4-/m1/s1
InChIKeyIQCBMPICIWMWHY-QWWZWVQMSA-N
MW428.31 g/mol
LogP-3.04
Rot. Bonds10

About (2R)-2-[[3,6-diamino-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioic acid

(2R)-2-[[3,6-diamino-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioic acid (PubChem CID 53389121) has the molecular formula C14H16N6O10 and a molecular weight of 428.31 g/mol. Its IUPAC name is (2R)-2-[[3,6-diamino-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[3,6-diamino-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioic acid
PubChem CID53389121
Molecular FormulaC14H16N6O10
Molecular Weight428.31 g/mol
Exact Mass428.09
IUPAC Name(2R)-2-[[3,6-diamino-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioic acid
SMILESNc1nc(C(=O)N[C@H](CC(=O)O)C(=O)O)c(N)nc1C(=O)N[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C14H16N6O10/c15-9-7(11(25)17-3(13(27)28)1-5(21)22)19-10(16)8(20-9)12(26)18-4(14(29)30)2-6(23)24/h3-4H,1-2H2,(H2,16,19)(H2,15,20)(H,17,25)(H,18,26)(H,21,22)(H,23,24)(H,27,28)(H,29,30)/t3-,4-/m1/s1
InChIKeyIQCBMPICIWMWHY-QWWZWVQMSA-N
XLogP-3.04
TPSA285.22 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.31
LogP ≤ 5-3.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[[3,6-diamino-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3,6-diamino-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioic acid?
The IUPAC name of (2R)-2-[[3,6-diamino-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioic acid (CID 53389121) is (2R)-2-[[3,6-diamino-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioic acid.
What is the SMILES notation for (2R)-2-[[3,6-diamino-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioic acid?
The canonical SMILES for (2R)-2-[[3,6-diamino-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioic acid is Nc1nc(C(=O)N[C@H](CC(=O)O)C(=O)O)c(N)nc1C(=O)N[C@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[3,6-diamino-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioic acid?
The InChIKey is IQCBMPICIWMWHY-QWWZWVQMSA-N. The full InChI is InChI=1S/C14H16N6O10/c15-9-7(11(25)17-3(13(27)28)1-5(21)22)19-10(16)8(20-9)12(26)18-4(14(29)30)2-6(23)24/h3-4H,1-2H2,(H2,16,19)(H2,15,20)(H,17,25)(H,18,26)(H,21,22)(H,23,24)(H,27,28)(H,29,30)/t3-,4-/m1/s1.
What are the key properties of (2R)-2-[[3,6-diamino-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioic acid?
(2R)-2-[[3,6-diamino-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioic acid has a molecular weight of 428.31 g/mol, XLogP of -3.04, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3,6-diamino-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 53389121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).