1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylic acid

C15H20N6O5 — CID 2761196

IUPAC1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylic acid
SMILESCn1cc(NC(=O)c2nc(NC(=O)OC(C)(C)C)cn2C)nc1C(=O)O
InChIInChI=1S/C15H20N6O5/c1-15(2,3)26-14(25)19-9-7-20(4)10(16-9)12(22)18-8-6-21(5)11(17-8)13(23)24/h6-7H,1-5H3,(H,18,22)(H,19,25)(H,23,24)
InChIKeyOHFVKDSWUQRLDK-UHFFFAOYSA-N
MW364.36 g/mol
LogP1.45
Rot. Bonds4

About 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylic acid

1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylic acid (PubChem CID 2761196) has the molecular formula C15H20N6O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylic acid
PubChem CID2761196
Molecular FormulaC15H20N6O5
Molecular Weight364.36 g/mol
Exact Mass364.15
IUPAC Name1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylic acid
SMILESCn1cc(NC(=O)c2nc(NC(=O)OC(C)(C)C)cn2C)nc1C(=O)O
InChIInChI=1S/C15H20N6O5/c1-15(2,3)26-14(25)19-9-7-20(4)10(16-9)12(22)18-8-6-21(5)11(17-8)13(23)24/h6-7H,1-5H3,(H,18,22)(H,19,25)(H,23,24)
InChIKeyOHFVKDSWUQRLDK-UHFFFAOYSA-N
XLogP1.45
TPSA140.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylic acid (CID 2761196) is 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylic acid is Cn1cc(NC(=O)c2nc(NC(=O)OC(C)(C)C)cn2C)nc1C(=O)O.
What is the InChIKey of 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylic acid?
The InChIKey is OHFVKDSWUQRLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O5/c1-15(2,3)26-14(25)19-9-7-20(4)10(16-9)12(22)18-8-6-21(5)11(17-8)13(23)24/h6-7H,1-5H3,(H,18,22)(H,19,25)(H,23,24).
What are the key properties of 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylic acid?
1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylic acid has a molecular weight of 364.36 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]imidazole-2-carboxylic acid is sourced from PubChem (CID 2761196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).