ethyl (2R)-2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]pyrrolidine-1-carboxylate

C29H38ClN5O5 — CID 147673716

About ethyl (2R)-2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]pyrrolidine-1-carboxylate

ethyl (2R)-2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]pyrrolidine-1-carboxylate (PubChem CID 147673716) has the molecular formula C29H38ClN5O5 and a molecular weight of 572.11 g/mol. Its IUPAC name is ethyl (2R)-2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]pyrrolidine-1-carboxylate
• PubChem CID: 147673716
• Molecular Formula: C29H38ClN5O5
• Molecular Weight: 572.11 g/mol
• Exact Mass: 571.26
• IUPAC Name: ethyl (2R)-2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]pyrrolidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC[C@@H]1CCc1nc(-c2cc(OC[C@@H](O)CNC)ccc2Cl)nc(-c2c(C)noc2C)c1C
• InChI: InChI=1S/C29H38ClN5O5/c1-6-38-29(37)35-13-7-8-20(35)9-12-25-17(2)27(26-18(3)34-40-19(26)4)33-28(32-25)23-14-22(10-11-24(23)30)39-16-21(36)15-31-5/h10-11,14,20-21,31,36H,6-9,12-13,15-16H2,1-5H3/t20-,21+/m1/s1
• InChIKey: GNTAVTNWXALOHK-RTWAWAEBSA-N
• XLogP: 4.89
• TPSA: 122.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.11
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]pyrrolidine-1-carboxylate?

The IUPAC name of ethyl (2R)-2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]pyrrolidine-1-carboxylate (CID 147673716) is ethyl (2R)-2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for ethyl (2R)-2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for ethyl (2R)-2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]pyrrolidine-1-carboxylate is CCOC(=O)N1CCC[C@@H]1CCc1nc(-c2cc(OC[C@@H](O)CNC)ccc2Cl)nc(-c2c(C)noc2C)c1C.

What is the InChIKey of ethyl (2R)-2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]pyrrolidine-1-carboxylate?

The InChIKey is GNTAVTNWXALOHK-RTWAWAEBSA-N. The full InChI is InChI=1S/C29H38ClN5O5/c1-6-38-29(37)35-13-7-8-20(35)9-12-25-17(2)27(26-18(3)34-40-19(26)4)33-28(32-25)23-14-22(10-11-24(23)30)39-16-21(36)15-31-5/h10-11,14,20-21,31,36H,6-9,12-13,15-16H2,1-5H3/t20-,21+/m1/s1.

What are the key properties of ethyl (2R)-2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]pyrrolidine-1-carboxylate?

ethyl (2R)-2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 572.11 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 147673716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).