(6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-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

C30H30N6O6S3 — CID 70543868

About (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-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

(6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-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 70543868) has the molecular formula C30H30N6O6S3 and a molecular weight of 666.81 g/mol. Its IUPAC name is (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-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: (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-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: 70543868
• Molecular Formula: C30H30N6O6S3
• Molecular Weight: 666.81 g/mol
• Exact Mass: 666.14
• IUPAC Name: (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-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)Cc4ccccc4NC(=O)N(C)C(=O)CCc4ccccc4)[C@H]3SC2)s1
• InChI: InChI=1S/C30H30N6O6S3/c1-17-33-34-30(45-17)44-16-20-15-43-27-24(26(39)36(27)25(20)28(40)41)32-22(37)14-19-10-6-7-11-21(19)31-29(42)35(2)23(38)13-12-18-8-4-3-5-9-18/h3-11,24,27H,12-16H2,1-2H3,(H,31,42)(H,32,37)(H,40,41)/t24?,27-/m1/s1
• InChIKey: WTGDGSXEEYKJIM-LFHRXCRSSA-N
• XLogP: 3.54
• TPSA: 161.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.81
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-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 (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-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 70543868) is (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-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 (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-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 (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-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)Cc4ccccc4NC(=O)N(C)C(=O)CCc4ccccc4)[C@H]3SC2)s1.

What is the InChIKey of (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-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 WTGDGSXEEYKJIM-LFHRXCRSSA-N. The full InChI is InChI=1S/C30H30N6O6S3/c1-17-33-34-30(45-17)44-16-20-15-43-27-24(26(39)36(27)25(20)28(40)41)32-22(37)14-19-10-6-7-11-21(19)31-29(42)35(2)23(38)13-12-18-8-4-3-5-9-18/h3-11,24,27H,12-16H2,1-2H3,(H,31,42)(H,32,37)(H,40,41)/t24?,27-/m1/s1.

What are the key properties of (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-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?

(6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-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 666.81 g/mol, XLogP of 3.54, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-[2-[[methyl(3-phenylpropanoyl)carbamoyl]amino]phenyl]acetyl]amino]-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 70543868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).