[2-[[(2S)-1-[[(1R,2R)-6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate

C30H30F2N2O6 — CID 177338552

About [2-[[(2S)-1-[[(1R,2R)-6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate

[2-[[(2S)-1-[[(1R,2R)-6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate (PubChem CID 177338552) has the molecular formula C30H30F2N2O6 and a molecular weight of 552.57 g/mol. Its IUPAC name is [2-[[(2S)-1-[[(1R,2R)-6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[[(2S)-1-[[(1R,2R)-6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
• PubChem CID: 177338552
• Molecular Formula: C30H30F2N2O6
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.21
• IUPAC Name: [2-[[(2S)-1-[[(1R,2R)-6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
• SMILES: COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H]2CCc3cc(F)ccc3[C@H]2c2ccc(F)cc2)c1OC(=O)C(C)C
• InChI: InChI=1S/C30H30F2N2O6/c1-16(2)29(36)40-27-24(38-4)13-14-33-26(27)28(35)34-17(3)30(37)39-23-12-7-19-15-21(32)10-11-22(19)25(23)18-5-8-20(31)9-6-18/h5-6,8-11,13-17,23,25H,7,12H2,1-4H3,(H,34,35)/t17-,23+,25+/m0/s1
• InChIKey: XVCUMLGZDRGSAU-FIMBPPNMSA-N
• XLogP: 4.74
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[[(1R,2R)-6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?

The IUPAC name of [2-[[(2S)-1-[[(1R,2R)-6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate (CID 177338552) is [2-[[(2S)-1-[[(1R,2R)-6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate.

What is the SMILES notation for [2-[[(2S)-1-[[(1R,2R)-6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?

The canonical SMILES for [2-[[(2S)-1-[[(1R,2R)-6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H]2CCc3cc(F)ccc3[C@H]2c2ccc(F)cc2)c1OC(=O)C(C)C.

What is the InChIKey of [2-[[(2S)-1-[[(1R,2R)-6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?

The InChIKey is XVCUMLGZDRGSAU-FIMBPPNMSA-N. The full InChI is InChI=1S/C30H30F2N2O6/c1-16(2)29(36)40-27-24(38-4)13-14-33-26(27)28(35)34-17(3)30(37)39-23-12-7-19-15-21(32)10-11-22(19)25(23)18-5-8-20(31)9-6-18/h5-6,8-11,13-17,23,25H,7,12H2,1-4H3,(H,34,35)/t17-,23+,25+/m0/s1.

What are the key properties of [2-[[(2S)-1-[[(1R,2R)-6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?

[2-[[(2S)-1-[[(1R,2R)-6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate has a molecular weight of 552.57 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-1-[[(1R,2R)-6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate is sourced from PubChem (CID 177338552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).