(6R)-7-[[2-[carbamoyl-[2-(cyclohexylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H31N9O7S3 — CID 70527798

About (6R)-7-[[2-[carbamoyl-[2-(cyclohexylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-[carbamoyl-[2-(cyclohexylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70527798) has the molecular formula C29H31N9O7S3 and a molecular weight of 713.82 g/mol. Its IUPAC name is (6R)-7-[[2-[carbamoyl-[2-(cyclohexylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-[carbamoyl-[2-(cyclohexylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70527798
• Molecular Formula: C29H31N9O7S3
• Molecular Weight: 713.82 g/mol
• Exact Mass: 713.15
• IUPAC Name: (6R)-7-[[2-[carbamoyl-[2-(cyclohexylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(=O)N(c1cnc(NC2CCCCC2)[nH]c1=O)C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3ncns3)CS[C@H]12)c1ccc(O)cc1
• InChI: InChI=1S/C29H31N9O7S3/c30-27(45)37(18-10-31-28(36-22(18)40)34-16-4-2-1-3-5-16)20(14-6-8-17(39)9-7-14)23(41)35-19-24(42)38-21(26(43)44)15(11-46-25(19)38)12-47-29-32-13-33-48-29/h6-10,13,16,19-20,25,39H,1-5,11-12H2,(H2,30,45)(H,35,41)(H,43,44)(H2,31,34,36,40)/t19?,20?,25-/m1/s1
• InChIKey: QJHMNYKTTWZVPP-OZTQUORISA-N
• XLogP: 2.23
• TPSA: 236.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.82
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (6R)-7-[[2-[carbamoyl-[2-(cyclohexylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70527798) is (6R)-7-[[2-[carbamoyl-[2-(cyclohexylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[2-[carbamoyl-[2-(cyclohexylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(=O)N(c1cnc(NC2CCCCC2)[nH]c1=O)C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3ncns3)CS[C@H]12)c1ccc(O)cc1.

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

The InChIKey is QJHMNYKTTWZVPP-OZTQUORISA-N. The full InChI is InChI=1S/C29H31N9O7S3/c30-27(45)37(18-10-31-28(36-22(18)40)34-16-4-2-1-3-5-16)20(14-6-8-17(39)9-7-14)23(41)35-19-24(42)38-21(26(43)44)15(11-46-25(19)38)12-47-29-32-13-33-48-29/h6-10,13,16,19-20,25,39H,1-5,11-12H2,(H2,30,45)(H,35,41)(H,43,44)(H2,31,34,36,40)/t19?,20?,25-/m1/s1.

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

(6R)-7-[[2-[carbamoyl-[2-(cyclohexylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 713.82 g/mol, XLogP of 2.23, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-[carbamoyl-[2-(cyclohexylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70527798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).