(6S)-7-[[2-(4-hydroxyphenyl)-2-[[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C31H30N12O9S3 — CID 22822179

About (6S)-7-[[2-(4-hydroxyphenyl)-2-[[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(4-hydroxyphenyl)-2-[[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22822179) has the molecular formula C31H30N12O9S3 and a molecular weight of 810.86 g/mol. Its IUPAC name is (6S)-7-[[2-(4-hydroxyphenyl)-2-[[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(4-hydroxyphenyl)-2-[[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22822179
• Molecular Formula: C31H30N12O9S3
• Molecular Weight: 810.86 g/mol
• Exact Mass: 810.14
• IUPAC Name: (6S)-7-[[2-(4-hydroxyphenyl)-2-[[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)Nc3cnc(Nc4ccc(S(N)(=O)=O)cc4)[nH]c3=O)c3ccc(O)cc3)[C@@H]2SC1
• InChI: InChI=1S/C31H30N12O9S3/c1-2-11-42-31(39-40-41-42)54-14-16-13-53-27-22(26(47)43(27)23(16)28(48)49)36-25(46)21(15-3-7-18(44)8-4-15)37-30(50)35-20-12-33-29(38-24(20)45)34-17-5-9-19(10-6-17)55(32,51)52/h2-10,12,21-22,27,44H,1,11,13-14H2,(H,36,46)(H,48,49)(H2,32,51,52)(H2,35,37,50)(H2,33,34,38,45)/t21?,22?,27-/m0/s1
• InChIKey: PEYYOZINMYDOGR-SRDVKXRDSA-N
• XLogP: 0.43
• TPSA: 309.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.86
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(4-hydroxyphenyl)-2-[[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(4-hydroxyphenyl)-2-[[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22822179) is (6S)-7-[[2-(4-hydroxyphenyl)-2-[[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(4-hydroxyphenyl)-2-[[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(4-hydroxyphenyl)-2-[[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)Nc3cnc(Nc4ccc(S(N)(=O)=O)cc4)[nH]c3=O)c3ccc(O)cc3)[C@@H]2SC1.

What is the InChIKey of (6S)-7-[[2-(4-hydroxyphenyl)-2-[[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is PEYYOZINMYDOGR-SRDVKXRDSA-N. The full InChI is InChI=1S/C31H30N12O9S3/c1-2-11-42-31(39-40-41-42)54-14-16-13-53-27-22(26(47)43(27)23(16)28(48)49)36-25(46)21(15-3-7-18(44)8-4-15)37-30(50)35-20-12-33-29(38-24(20)45)34-17-5-9-19(10-6-17)55(32,51)52/h2-10,12,21-22,27,44H,1,11,13-14H2,(H,36,46)(H,48,49)(H2,32,51,52)(H2,35,37,50)(H2,33,34,38,45)/t21?,22?,27-/m0/s1.

What are the key properties of (6S)-7-[[2-(4-hydroxyphenyl)-2-[[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(4-hydroxyphenyl)-2-[[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 810.86 g/mol, XLogP of 0.43, 14 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(4-hydroxyphenyl)-2-[[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22822179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).