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

C29H33N10NaO8S3 — CID 158048908

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

sodium (6R)-3-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[(2R)-2-(4-hydroxyphenyl)-2-[[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 158048908) has the molecular formula C29H33N10NaO8S3 and a molecular weight of 768.84 g/mol. Its IUPAC name is sodium (6R)-3-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[(2R)-2-(4-hydroxyphenyl)-2-[[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R)-3-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[(2R)-2-(4-hydroxyphenyl)-2-[[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 158048908
• Molecular Formula: C29H33N10NaO8S3
• Molecular Weight: 768.84 g/mol
• Exact Mass: 768.15
• IUPAC Name: sodium (6R)-3-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[(2R)-2-(4-hydroxyphenyl)-2-[[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)NN1NC=C(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)[C@H](NC(=O)Nc4cnc(NCC(C)C)[nH]c4=O)c4ccc(O)cc4)[C@H]3SC2)S1.[Na+]
• InChI: InChI=1S/C29H34N10O8S3.Na/c1-13(2)8-30-28-31-9-18(23(42)36-28)33-29(47)35-20(15-4-6-17(41)7-5-15)24(43)34-21-25(44)38-22(27(45)46)16(12-49-26(21)38)11-48-19-10-32-39(50-19)37-14(3)40;/h4-7,9-10,13,20-21,26,32,41H,8,11-12H2,1-3H3,(H,34,43)(H,37,40)(H,45,46)(H2,33,35,47)(H2,30,31,36,42);/q;+1/p-1/t20-,21?,26-;/m1./s1
• InChIKey: FJGAAWDMWLPUAH-DNCAPFFQSA-M
• XLogP: -3.13
• TPSA: 253.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.84
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (6R)-3-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[(2R)-2-(4-hydroxyphenyl)-2-[[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R)-3-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[(2R)-2-(4-hydroxyphenyl)-2-[[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 158048908) is sodium (6R)-3-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[(2R)-2-(4-hydroxyphenyl)-2-[[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R)-3-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[(2R)-2-(4-hydroxyphenyl)-2-[[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R)-3-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[(2R)-2-(4-hydroxyphenyl)-2-[[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)NN1NC=C(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)[C@H](NC(=O)Nc4cnc(NCC(C)C)[nH]c4=O)c4ccc(O)cc4)[C@H]3SC2)S1.[Na+].

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

The InChIKey is FJGAAWDMWLPUAH-DNCAPFFQSA-M. The full InChI is InChI=1S/C29H34N10O8S3.Na/c1-13(2)8-30-28-31-9-18(23(42)36-28)33-29(47)35-20(15-4-6-17(41)7-5-15)24(43)34-21-25(44)38-22(27(45)46)16(12-49-26(21)38)11-48-19-10-32-39(50-19)37-14(3)40;/h4-7,9-10,13,20-21,26,32,41H,8,11-12H2,1-3H3,(H,34,43)(H,37,40)(H,45,46)(H2,33,35,47)(H2,30,31,36,42);/q;+1/p-1/t20-,21?,26-;/m1./s1.

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

sodium (6R)-3-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[(2R)-2-(4-hydroxyphenyl)-2-[[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 768.84 g/mol, XLogP of -3.13, 13 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R)-3-[(2-acetamido-3H-thiadiazol-5-yl)sulfanylmethyl]-7-[[(2R)-2-(4-hydroxyphenyl)-2-[[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]carbamoylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 158048908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).