ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonyl-1-methylpiperazin-2-yl]acetate

C33H47N5O8S — CID 137315714

About ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonyl-1-methylpiperazin-2-yl]acetate

ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonyl-1-methylpiperazin-2-yl]acetate (PubChem CID 137315714) has the molecular formula C33H47N5O8S and a molecular weight of 673.83 g/mol. Its IUPAC name is ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonyl-1-methylpiperazin-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonyl-1-methylpiperazin-2-yl]acetate
• PubChem CID: 137315714
• Molecular Formula: C33H47N5O8S
• Molecular Weight: 673.83 g/mol
• Exact Mass: 673.31
• IUPAC Name: ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonyl-1-methylpiperazin-2-yl]acetate
• SMILES: CCCOc1ccc(S(=O)(=O)N2C[C@@H](CC(=O)OCC)N(C)[C@@H](CC(=O)OCC)C2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1
• InChI: InChI=1S/C33H47N5O8S/c1-7-12-22-19-37(9-3)31-30(22)34-32(35-33(31)41)26-18-25(13-14-27(26)46-15-8-2)47(42,43)38-20-23(16-28(39)44-10-4)36(6)24(21-38)17-29(40)45-11-5/h13-14,18-19,23-24H,7-12,15-17,20-21H2,1-6H3,(H,34,35,41)/t23-,24+
• InChIKey: FEVDHFFBZVIRLS-PSWAGMNNSA-N
• XLogP: 3.73
• TPSA: 153.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.83
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonyl-1-methylpiperazin-2-yl]acetate?

The IUPAC name of ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonyl-1-methylpiperazin-2-yl]acetate (CID 137315714) is ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonyl-1-methylpiperazin-2-yl]acetate.

What is the SMILES notation for ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonyl-1-methylpiperazin-2-yl]acetate?

The canonical SMILES for ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonyl-1-methylpiperazin-2-yl]acetate is CCCOc1ccc(S(=O)(=O)N2C[C@@H](CC(=O)OCC)N(C)[C@@H](CC(=O)OCC)C2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1.

What is the InChIKey of ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonyl-1-methylpiperazin-2-yl]acetate?

The InChIKey is FEVDHFFBZVIRLS-PSWAGMNNSA-N. The full InChI is InChI=1S/C33H47N5O8S/c1-7-12-22-19-37(9-3)31-30(22)34-32(35-33(31)41)26-18-25(13-14-27(26)46-15-8-2)47(42,43)38-20-23(16-28(39)44-10-4)36(6)24(21-38)17-29(40)45-11-5/h13-14,18-19,23-24H,7-12,15-17,20-21H2,1-6H3,(H,34,35,41)/t23-,24+.

What are the key properties of ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonyl-1-methylpiperazin-2-yl]acetate?

ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonyl-1-methylpiperazin-2-yl]acetate has a molecular weight of 673.83 g/mol, XLogP of 3.73, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonyl-1-methylpiperazin-2-yl]acetate is sourced from PubChem (CID 137315714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).