(6S)-7-[[2-[carbamoyl-[6-oxo-2-[(4-sulfamoylphenyl)methylamino]-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C30H30N12O9S3 — CID 22819224

About (6S)-7-[[2-[carbamoyl-[6-oxo-2-[(4-sulfamoylphenyl)methylamino]-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)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-[carbamoyl-[6-oxo-2-[(4-sulfamoylphenyl)methylamino]-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)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 22819224) has the molecular formula C30H30N12O9S3 and a molecular weight of 798.85 g/mol. Its IUPAC name is (6S)-7-[[2-[carbamoyl-[6-oxo-2-[(4-sulfamoylphenyl)methylamino]-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)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-[carbamoyl-[6-oxo-2-[(4-sulfamoylphenyl)methylamino]-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)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: 22819224
• Molecular Formula: C30H30N12O9S3
• Molecular Weight: 798.85 g/mol
• Exact Mass: 798.14
• IUPAC Name: (6S)-7-[[2-[carbamoyl-[6-oxo-2-[(4-sulfamoylphenyl)methylamino]-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(c3ccc(O)cc3)N(C(N)=O)c3cnc(NCc4ccc(S(N)(=O)=O)cc4)[nH]c3=O)[C@@H]2SC1
• InChI: InChI=1S/C30H30N12O9S3/c1-40-30(37-38-39-40)53-13-16-12-52-26-20(25(46)42(26)22(16)27(47)48)35-24(45)21(15-4-6-17(43)7-5-15)41(28(31)49)19-11-34-29(36-23(19)44)33-10-14-2-8-18(9-3-14)54(32,50)51/h2-9,11,20-21,26,43H,10,12-13H2,1H3,(H2,31,49)(H,35,45)(H,47,48)(H2,32,50,51)(H2,33,34,36,44)/t20?,21?,26-/m0/s1
• InChIKey: ZLMKDYIHDODTQZ-NSOLWDIASA-N
• XLogP: -0.58
• TPSA: 314.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.85
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-[carbamoyl-[6-oxo-2-[(4-sulfamoylphenyl)methylamino]-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)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-[carbamoyl-[6-oxo-2-[(4-sulfamoylphenyl)methylamino]-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22819224) is (6S)-7-[[2-[carbamoyl-[6-oxo-2-[(4-sulfamoylphenyl)methylamino]-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)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-[carbamoyl-[6-oxo-2-[(4-sulfamoylphenyl)methylamino]-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)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-[carbamoyl-[6-oxo-2-[(4-sulfamoylphenyl)methylamino]-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(c3ccc(O)cc3)N(C(N)=O)c3cnc(NCc4ccc(S(N)(=O)=O)cc4)[nH]c3=O)[C@@H]2SC1.

What is the InChIKey of (6S)-7-[[2-[carbamoyl-[6-oxo-2-[(4-sulfamoylphenyl)methylamino]-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)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 ZLMKDYIHDODTQZ-NSOLWDIASA-N. The full InChI is InChI=1S/C30H30N12O9S3/c1-40-30(37-38-39-40)53-13-16-12-52-26-20(25(46)42(26)22(16)27(47)48)35-24(45)21(15-4-6-17(43)7-5-15)41(28(31)49)19-11-34-29(36-23(19)44)33-10-14-2-8-18(9-3-14)54(32,50)51/h2-9,11,20-21,26,43H,10,12-13H2,1H3,(H2,31,49)(H,35,45)(H,47,48)(H2,32,50,51)(H2,33,34,36,44)/t20?,21?,26-/m0/s1.

What are the key properties of (6S)-7-[[2-[carbamoyl-[6-oxo-2-[(4-sulfamoylphenyl)methylamino]-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)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-[carbamoyl-[6-oxo-2-[(4-sulfamoylphenyl)methylamino]-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)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 798.85 g/mol, XLogP of -0.58, 13 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-[carbamoyl-[6-oxo-2-[(4-sulfamoylphenyl)methylamino]-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)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 22819224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).