sodium (6S)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H30N9NaO8S3 — CID 70513034

About sodium (6S)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70513034) has the molecular formula C29H30N9NaO8S3 and a molecular weight of 751.80 g/mol. Its IUPAC name is sodium (6S)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6S)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70513034
• Molecular Formula: C29H30N9NaO8S3
• Molecular Weight: 751.80 g/mol
• Exact Mass: 751.13
• IUPAC Name: sodium (6S)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: NC(=O)N(c1cnc(NC2CCC(O)CC2)[nH]c1=O)C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nncs3)CS[C@@H]12)c1ccc(O)cc1.[Na+]
• InChI: InChI=1S/C29H31N9O8S3.Na/c30-27(46)37(18-9-31-28(35-22(18)41)33-15-3-7-17(40)8-4-15)20(13-1-5-16(39)6-2-13)23(42)34-19-24(43)38-21(26(44)45)14(10-47-25(19)38)11-48-29-36-32-12-49-29;/h1-2,5-6,9,12,15,17,19-20,25,39-40H,3-4,7-8,10-11H2,(H2,30,46)(H,34,42)(H,44,45)(H2,31,33,35,41);/q;+1/p-1/t15?,17?,19?,20?,25-;/m0./s1
• InChIKey: HQCKQBYJPVKKIK-BWXWKZJASA-M
• XLogP: -3.13
• TPSA: 259.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.80
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of sodium (6S)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6S)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70513034) is sodium (6S)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6S)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6S)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NC(=O)N(c1cnc(NC2CCC(O)CC2)[nH]c1=O)C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nncs3)CS[C@@H]12)c1ccc(O)cc1.[Na+].

What is the InChIKey of sodium (6S)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is HQCKQBYJPVKKIK-BWXWKZJASA-M. The full InChI is InChI=1S/C29H31N9O8S3.Na/c30-27(46)37(18-9-31-28(35-22(18)41)33-15-3-7-17(40)8-4-15)20(13-1-5-16(39)6-2-13)23(42)34-19-24(43)38-21(26(44)45)14(10-47-25(19)38)11-48-29-36-32-12-49-29;/h1-2,5-6,9,12,15,17,19-20,25,39-40H,3-4,7-8,10-11H2,(H2,30,46)(H,34,42)(H,44,45)(H2,31,33,35,41);/q;+1/p-1/t15?,17?,19?,20?,25-;/m0./s1.

What are the key properties of sodium (6S)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6S)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 751.80 g/mol, XLogP of -3.13, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6S)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70513034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).