(6R,7R)-7-[[(5R)-5-acetamido-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H21N3O7S — CID 122201173

IUPAC(6R,7R)-7-[[(5R)-5-acetamido-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)N[C@H](CCCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)C(=O)O
InChIInChI=1S/C16H21N3O7S/c1-7-6-27-14-11(13(22)19(14)12(7)16(25)26)18-10(21)5-3-4-9(15(23)24)17-8(2)20/h9,11,14H,3-6H2,1-2H3,(H,17,20)(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1
InChIKeyZQSOIAVAASAPEW-GLXFQSAKSA-N
MW399.43 g/mol
LogP-0.50
Rot. Bonds8

About (6R,7R)-7-[[(5R)-5-acetamido-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(5R)-5-acetamido-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 122201173) has the molecular formula C16H21N3O7S and a molecular weight of 399.43 g/mol. Its IUPAC name is (6R,7R)-7-[[(5R)-5-acetamido-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-[[(5R)-5-acetamido-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID122201173
Molecular FormulaC16H21N3O7S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name(6R,7R)-7-[[(5R)-5-acetamido-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)N[C@H](CCCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)C(=O)O
InChIInChI=1S/C16H21N3O7S/c1-7-6-27-14-11(13(22)19(14)12(7)16(25)26)18-10(21)5-3-4-9(15(23)24)17-8(2)20/h9,11,14H,3-6H2,1-2H3,(H,17,20)(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1
InChIKeyZQSOIAVAASAPEW-GLXFQSAKSA-N
XLogP-0.50
TPSA153.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (6R,7R)-7-[[(5R)-5-acetamido-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(5R)-5-acetamido-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-[[(5R)-5-acetamido-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 122201173) is (6R,7R)-7-[[(5R)-5-acetamido-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-[[(5R)-5-acetamido-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-[[(5R)-5-acetamido-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)N[C@H](CCCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)C(=O)O.
What is the InChIKey of (6R,7R)-7-[[(5R)-5-acetamido-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ZQSOIAVAASAPEW-GLXFQSAKSA-N. The full InChI is InChI=1S/C16H21N3O7S/c1-7-6-27-14-11(13(22)19(14)12(7)16(25)26)18-10(21)5-3-4-9(15(23)24)17-8(2)20/h9,11,14H,3-6H2,1-2H3,(H,17,20)(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1.
What are the key properties of (6R,7R)-7-[[(5R)-5-acetamido-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-[[(5R)-5-acetamido-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 399.43 g/mol, XLogP of -0.50, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[[(5R)-5-acetamido-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 122201173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).