(6R)-7-[[2-[(2-acetamido-6-oxo-1H-pyrimidin-5-yl)-carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-methyl-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H27N9O8S3 — CID 70528169

About (6R)-7-[[2-[(2-acetamido-6-oxo-1H-pyrimidin-5-yl)-carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-methyl-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-[(2-acetamido-6-oxo-1H-pyrimidin-5-yl)-carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-methyl-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70528169) has the molecular formula C26H27N9O8S3 and a molecular weight of 689.76 g/mol. Its IUPAC name is (6R)-7-[[2-[(2-acetamido-6-oxo-1H-pyrimidin-5-yl)-carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-methyl-3H-thiadiazol-5-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-acetamido-6-oxo-1H-pyrimidin-5-yl)-carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-methyl-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70528169
• Molecular Formula: C26H27N9O8S3
• Molecular Weight: 689.76 g/mol
• Exact Mass: 689.11
• IUPAC Name: (6R)-7-[[2-[(2-acetamido-6-oxo-1H-pyrimidin-5-yl)-carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-methyl-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)Nc1ncc(N(C(N)=O)C(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSC4=CNN(C)S4)CS[C@H]23)c2ccc(O)cc2)c(=O)[nH]1
• InChI: InChI=1S/C26H27N9O8S3/c1-11(36)30-26-28-7-15(20(38)32-26)34(25(27)43)18(12-3-5-14(37)6-4-12)21(39)31-17-22(40)35-19(24(41)42)13(10-45-23(17)35)9-44-16-8-29-33(2)46-16/h3-8,17-18,23,29,37H,9-10H2,1-2H3,(H2,27,43)(H,31,39)(H,41,42)(H2,28,30,32,36,38)/t17?,18?,23-/m1/s1
• InChIKey: TUWWPMNIPXEIDT-QPFKGPCDSA-N
• XLogP: 0.43
• TPSA: 243.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.76
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-[(2-acetamido-6-oxo-1H-pyrimidin-5-yl)-carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-methyl-3H-thiadiazol-5-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-acetamido-6-oxo-1H-pyrimidin-5-yl)-carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-methyl-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70528169) is (6R)-7-[[2-[(2-acetamido-6-oxo-1H-pyrimidin-5-yl)-carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-methyl-3H-thiadiazol-5-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-acetamido-6-oxo-1H-pyrimidin-5-yl)-carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-methyl-3H-thiadiazol-5-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-acetamido-6-oxo-1H-pyrimidin-5-yl)-carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-methyl-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)Nc1ncc(N(C(N)=O)C(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSC4=CNN(C)S4)CS[C@H]23)c2ccc(O)cc2)c(=O)[nH]1.

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

The InChIKey is TUWWPMNIPXEIDT-QPFKGPCDSA-N. The full InChI is InChI=1S/C26H27N9O8S3/c1-11(36)30-26-28-7-15(20(38)32-26)34(25(27)43)18(12-3-5-14(37)6-4-12)21(39)31-17-22(40)35-19(24(41)42)13(10-45-23(17)35)9-44-16-8-29-33(2)46-16/h3-8,17-18,23,29,37H,9-10H2,1-2H3,(H2,27,43)(H,31,39)(H,41,42)(H2,28,30,32,36,38)/t17?,18?,23-/m1/s1.

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

(6R)-7-[[2-[(2-acetamido-6-oxo-1H-pyrimidin-5-yl)-carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-methyl-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 689.76 g/mol, XLogP of 0.43, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-[(2-acetamido-6-oxo-1H-pyrimidin-5-yl)-carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-methyl-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70528169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).