sodium (6R)-7-[[2-[carbamoyl-[2-(cyclopentylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-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-carboxylate

C29H32N9NaO7S3 — CID 70529448

About sodium (6R)-7-[[2-[carbamoyl-[2-(cyclopentylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-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-carboxylate

sodium (6R)-7-[[2-[carbamoyl-[2-(cyclopentylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-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-carboxylate (PubChem CID 70529448) has the molecular formula C29H32N9NaO7S3 and a molecular weight of 737.82 g/mol. Its IUPAC name is sodium (6R)-7-[[2-[carbamoyl-[2-(cyclopentylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-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-carboxylate.

Molecular Properties

• Compound Name: sodium (6R)-7-[[2-[carbamoyl-[2-(cyclopentylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-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-carboxylate
• PubChem CID: 70529448
• Molecular Formula: C29H32N9NaO7S3
• Molecular Weight: 737.82 g/mol
• Exact Mass: 737.15
• IUPAC Name: sodium (6R)-7-[[2-[carbamoyl-[2-(cyclopentylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-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-carboxylate
• SMILES: CN1NC=C(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)C(c4ccc(O)cc4)N(C(N)=O)c4cnc(NC5CCCC5)[nH]c4=O)[C@H]3SC2)S1.[Na+]
• InChI: InChI=1S/C29H33N9O7S3.Na/c1-36-32-11-19(48-36)46-12-15-13-47-26-20(25(42)38(26)22(15)27(43)44)34-24(41)21(14-6-8-17(39)9-7-14)37(28(30)45)18-10-31-29(35-23(18)40)33-16-4-2-3-5-16;/h6-11,16,20-21,26,32,39H,2-5,12-13H2,1H3,(H2,30,45)(H,34,41)(H,43,44)(H2,31,33,35,40);/q;+1/p-1/t20?,21?,26-;/m1./s1
• InChIKey: CERSVVQWZUPHMG-SNWCUCMRSA-M
• XLogP: -2.51
• TPSA: 229.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.82
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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)-7-[[2-[carbamoyl-[2-(cyclopentylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-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-carboxylate?

The IUPAC name of sodium (6R)-7-[[2-[carbamoyl-[2-(cyclopentylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-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-carboxylate (CID 70529448) is sodium (6R)-7-[[2-[carbamoyl-[2-(cyclopentylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-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-carboxylate.

What is the SMILES notation for sodium (6R)-7-[[2-[carbamoyl-[2-(cyclopentylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-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-carboxylate?

The canonical SMILES for sodium (6R)-7-[[2-[carbamoyl-[2-(cyclopentylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-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-carboxylate is CN1NC=C(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)C(c4ccc(O)cc4)N(C(N)=O)c4cnc(NC5CCCC5)[nH]c4=O)[C@H]3SC2)S1.[Na+].

What is the InChIKey of sodium (6R)-7-[[2-[carbamoyl-[2-(cyclopentylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-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-carboxylate?

The InChIKey is CERSVVQWZUPHMG-SNWCUCMRSA-M. The full InChI is InChI=1S/C29H33N9O7S3.Na/c1-36-32-11-19(48-36)46-12-15-13-47-26-20(25(42)38(26)22(15)27(43)44)34-24(41)21(14-6-8-17(39)9-7-14)37(28(30)45)18-10-31-29(35-23(18)40)33-16-4-2-3-5-16;/h6-11,16,20-21,26,32,39H,2-5,12-13H2,1H3,(H2,30,45)(H,34,41)(H,43,44)(H2,31,33,35,40);/q;+1/p-1/t20?,21?,26-;/m1./s1.

What are the key properties of sodium (6R)-7-[[2-[carbamoyl-[2-(cyclopentylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-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-carboxylate?

sodium (6R)-7-[[2-[carbamoyl-[2-(cyclopentylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-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-carboxylate has a molecular weight of 737.82 g/mol, XLogP of -2.51, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R)-7-[[2-[carbamoyl-[2-(cyclopentylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-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-carboxylate is sourced from PubChem (CID 70529448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).