ethyl (3S,4R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-4-[[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]pyrrolidine-3-carboxylate

C28H30N6O6S — CID 66954515

About ethyl (3S,4R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-4-[[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]pyrrolidine-3-carboxylate

ethyl (3S,4R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-4-[[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]pyrrolidine-3-carboxylate (PubChem CID 66954515) has the molecular formula C28H30N6O6S and a molecular weight of 578.65 g/mol. Its IUPAC name is ethyl (3S,4R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-4-[[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S,4R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-4-[[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]pyrrolidine-3-carboxylate
• PubChem CID: 66954515
• Molecular Formula: C28H30N6O6S
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.19
• IUPAC Name: ethyl (3S,4R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-4-[[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]pyrrolidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CN(c2ccnc3ccc(OC)nc23)C[C@@H]1NC[C@H]1CN(c2ccc3c(c2)NC(=O)CS3)C(=O)O1
• InChI: InChI=1S/C28H30N6O6S/c1-3-39-27(36)18-13-33(22-8-9-29-19-5-7-25(38-2)32-26(19)22)14-21(18)30-11-17-12-34(28(37)40-17)16-4-6-23-20(10-16)31-24(35)15-41-23/h4-10,17-18,21,30H,3,11-15H2,1-2H3,(H,31,35)/t17-,18-,21-/m0/s1
• InChIKey: HCDFTRAHHQQYPT-WFXMLNOXSA-N
• XLogP: 2.67
• TPSA: 135.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-4-[[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]pyrrolidine-3-carboxylate?

The IUPAC name of ethyl (3S,4R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-4-[[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]pyrrolidine-3-carboxylate (CID 66954515) is ethyl (3S,4R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-4-[[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]pyrrolidine-3-carboxylate.

What is the SMILES notation for ethyl (3S,4R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-4-[[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]pyrrolidine-3-carboxylate?

The canonical SMILES for ethyl (3S,4R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-4-[[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]pyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CN(c2ccnc3ccc(OC)nc23)C[C@@H]1NC[C@H]1CN(c2ccc3c(c2)NC(=O)CS3)C(=O)O1.

What is the InChIKey of ethyl (3S,4R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-4-[[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]pyrrolidine-3-carboxylate?

The InChIKey is HCDFTRAHHQQYPT-WFXMLNOXSA-N. The full InChI is InChI=1S/C28H30N6O6S/c1-3-39-27(36)18-13-33(22-8-9-29-19-5-7-25(38-2)32-26(19)22)14-21(18)30-11-17-12-34(28(37)40-17)16-4-6-23-20(10-16)31-24(35)15-41-23/h4-10,17-18,21,30H,3,11-15H2,1-2H3,(H,31,35)/t17-,18-,21-/m0/s1.

What are the key properties of ethyl (3S,4R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-4-[[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]pyrrolidine-3-carboxylate?

ethyl (3S,4R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-4-[[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]pyrrolidine-3-carboxylate has a molecular weight of 578.65 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,4R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-4-[[(5S)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]pyrrolidine-3-carboxylate is sourced from PubChem (CID 66954515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).