[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate

C19H25N3O4S — CID 51483047

IUPAC[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3
InChIInChI=1S/C19H25N3O4S/c1-4-11(2)20-14(23)10-26-19(25)16-12(3)15-17(27-16)21-13-8-6-5-7-9-22(13)18(15)24/h11H,4-10H2,1-3H3,(H,20,23)/t11-/m1/s1
InChIKeyXIYXLQBQHBHDSN-LLVKDONJSA-N
MW391.49 g/mol
LogP2.56
Rot. Bonds5

About [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate (PubChem CID 51483047) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
PubChem CID51483047
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3
InChIInChI=1S/C19H25N3O4S/c1-4-11(2)20-14(23)10-26-19(25)16-12(3)15-17(27-16)21-13-8-6-5-7-9-22(13)18(15)24/h11H,4-10H2,1-3H3,(H,20,23)/t11-/m1/s1
InChIKeyXIYXLQBQHBHDSN-LLVKDONJSA-N
XLogP2.56
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate 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 [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?
The IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate (CID 51483047) is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate is CC[C@@H](C)NC(=O)COC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3.
What is the InChIKey of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?
The InChIKey is XIYXLQBQHBHDSN-LLVKDONJSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-4-11(2)20-14(23)10-26-19(25)16-12(3)15-17(27-16)21-13-8-6-5-7-9-22(13)18(15)24/h11H,4-10H2,1-3H3,(H,20,23)/t11-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate?
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 51483047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).