(6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H33N7O10S — CID 22819256

About (6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22819256) has the molecular formula C29H33N7O10S and a molecular weight of 671.69 g/mol. Its IUPAC name is (6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22819256
• Molecular Formula: C29H33N7O10S
• Molecular Weight: 671.69 g/mol
• Exact Mass: 671.20
• IUPAC Name: (6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(c3ccc(O)cc3)N(C(N)=O)c3cnc(NC4CCC(O)CC4)[nH]c3=O)[C@@H]2SC1
• InChI: InChI=1S/C29H33N7O10S/c1-13(37)46-11-15-12-47-26-20(25(42)36(26)22(15)27(43)44)33-24(41)21(14-2-6-17(38)7-3-14)35(28(30)45)19-10-31-29(34-23(19)40)32-16-4-8-18(39)9-5-16/h2-3,6-7,10,16,18,20-21,26,38-39H,4-5,8-9,11-12H2,1H3,(H2,30,45)(H,33,41)(H,43,44)(H2,31,32,34,40)/t16?,18?,20?,21?,26-/m0/s1
• InChIKey: CFMZMXWBVXMACM-JHMBQTKFSA-N
• XLogP: 0.12
• TPSA: 257.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.69
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22819256) is (6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(c3ccc(O)cc3)N(C(N)=O)c3cnc(NC4CCC(O)CC4)[nH]c3=O)[C@@H]2SC1.

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

The InChIKey is CFMZMXWBVXMACM-JHMBQTKFSA-N. The full InChI is InChI=1S/C29H33N7O10S/c1-13(37)46-11-15-12-47-26-20(25(42)36(26)22(15)27(43)44)33-24(41)21(14-2-6-17(38)7-3-14)35(28(30)45)19-10-31-29(34-23(19)40)32-16-4-8-18(39)9-5-16/h2-3,6-7,10,16,18,20-21,26,38-39H,4-5,8-9,11-12H2,1H3,(H2,30,45)(H,33,41)(H,43,44)(H2,31,32,34,40)/t16?,18?,20?,21?,26-/m0/s1.

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

(6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 671.69 g/mol, XLogP of 0.12, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22819256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).