(6S)-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H25N5O6S3 — CID 22803703

About (6S)-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22803703) has the molecular formula C19H25N5O6S3 and a molecular weight of 515.64 g/mol. Its IUPAC name is (6S)-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22803703
• Molecular Formula: C19H25N5O6S3
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.10
• IUPAC Name: (6S)-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CCNC(=O)OC(C)(C)C)[C@@H]3SC2)s1
• InChI: InChI=1S/C19H25N5O6S3/c1-9-22-23-18(33-9)32-8-10-7-31-15-12(14(26)24(15)13(10)16(27)28)21-11(25)5-6-20-17(29)30-19(2,3)4/h12,15H,5-8H2,1-4H3,(H,20,29)(H,21,25)(H,27,28)/t12?,15-/m0/s1
• InChIKey: CNUNERHSXZLEJX-CVRLYYSRSA-N
• XLogP: 1.59
• TPSA: 150.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22803703) is (6S)-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CCNC(=O)OC(C)(C)C)[C@@H]3SC2)s1.

What is the InChIKey of (6S)-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CNUNERHSXZLEJX-CVRLYYSRSA-N. The full InChI is InChI=1S/C19H25N5O6S3/c1-9-22-23-18(33-9)32-8-10-7-31-15-12(14(26)24(15)13(10)16(27)28)21-11(25)5-6-20-17(29)30-19(2,3)4/h12,15H,5-8H2,1-4H3,(H,20,29)(H,21,25)(H,27,28)/t12?,15-/m0/s1.

What are the key properties of (6S)-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 515.64 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22803703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).