(6S)-7-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H23Cl2N9O7S2 — CID 22812386

About (6S)-7-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22812386) has the molecular formula C22H23Cl2N9O7S2 and a molecular weight of 660.52 g/mol. Its IUPAC name is (6S)-7-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22812386
• Molecular Formula: C22H23Cl2N9O7S2
• Molecular Weight: 660.52 g/mol
• Exact Mass: 659.05
• IUPAC Name: (6S)-7-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CNC(=O)N(C)C(=O)NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12)c1cc(Cl)c(O)c(Cl)c1
• InChI: InChI=1S/C22H23Cl2N9O7S2/c1-25-20(39)31(2)21(40)27-12(8-4-10(23)15(34)11(24)5-8)16(35)26-13-17(36)33-14(19(37)38)9(6-41-18(13)33)7-42-22-28-29-30-32(22)3/h4-5,12-13,18,34H,6-7H2,1-3H3,(H,25,39)(H,26,35)(H,27,40)(H,37,38)/t12?,13?,18-/m0/s1
• InChIKey: OKRZELUDCUZPSC-KJBLDROHSA-N
• XLogP: 0.78
• TPSA: 211.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.52
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22812386) is (6S)-7-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-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-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CNC(=O)N(C)C(=O)NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12)c1cc(Cl)c(O)c(Cl)c1.

What is the InChIKey of (6S)-7-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OKRZELUDCUZPSC-KJBLDROHSA-N. The full InChI is InChI=1S/C22H23Cl2N9O7S2/c1-25-20(39)31(2)21(40)27-12(8-4-10(23)15(34)11(24)5-8)16(35)26-13-17(36)33-14(19(37)38)9(6-41-18(13)33)7-42-22-28-29-30-32(22)3/h4-5,12-13,18,34H,6-7H2,1-3H3,(H,25,39)(H,26,35)(H,27,40)(H,37,38)/t12?,13?,18-/m0/s1.

What are the key properties of (6S)-7-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 660.52 g/mol, XLogP of 0.78, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22812386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).