(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H19N5O4S2 — CID 10026543

About (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10026543) has the molecular formula C19H19N5O4S2 and a molecular weight of 445.53 g/mol. Its IUPAC name is (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 10026543
• Molecular Formula: C19H19N5O4S2
• Molecular Weight: 445.53 g/mol
• Exact Mass: 445.09
• IUPAC Name: (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nnc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@H](N)c4ccccc4)[C@H]3CC2)s1
• InChI: InChI=1S/C19H19N5O4S2/c1-9-22-23-19(29-9)30-12-8-7-11-14(17(26)24(11)15(12)18(27)28)21-16(25)13(20)10-5-3-2-4-6-10/h2-6,11,13-14H,7-8,20H2,1H3,(H,21,25)(H,27,28)/t11-,13-,14+/m1/s1
• InChIKey: VXOZBXOAXZUTKG-BNOWGMLFSA-N
• XLogP: 1.42
• TPSA: 138.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.53
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10026543) is (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@H](N)c4ccccc4)[C@H]3CC2)s1.

What is the InChIKey of (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VXOZBXOAXZUTKG-BNOWGMLFSA-N. The full InChI is InChI=1S/C19H19N5O4S2/c1-9-22-23-19(29-9)30-12-8-7-11-14(17(26)24(11)15(12)18(27)28)21-16(25)13(20)10-5-3-2-4-6-10/h2-6,11,13-14H,7-8,20H2,1H3,(H,21,25)(H,27,28)/t11-,13-,14+/m1/s1.

What are the key properties of (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 445.53 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10026543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).