[(1R,2S)-1-cyclohexyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

C28H35FN2O7 — CID 135199221

About [(1R,2S)-1-cyclohexyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate

[(1R,2S)-1-cyclohexyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (PubChem CID 135199221) has the molecular formula C28H35FN2O7 and a molecular weight of 530.59 g/mol. Its IUPAC name is [(1R,2S)-1-cyclohexyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [(1R,2S)-1-cyclohexyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• PubChem CID: 135199221
• Molecular Formula: C28H35FN2O7
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.24
• IUPAC Name: [(1R,2S)-1-cyclohexyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
• SMILES: COc1cc(F)ccc1[C@@H](C1CCCCC1)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1OC(C)=O
• InChI: InChI=1S/C28H35FN2O7/c1-16(31-27(33)25-26(38-18(3)32)22(35-4)13-14-30-25)28(34)37-17(2)24(19-9-7-6-8-10-19)21-12-11-20(29)15-23(21)36-5/h11-17,19,24H,6-10H2,1-5H3,(H,31,33)/t16-,17-,24+/m0/s1
• InChIKey: GXHAVVBFMJMWOW-WOGXIUBCSA-N
• XLogP: 4.58
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-cyclohexyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The IUPAC name of [(1R,2S)-1-cyclohexyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate (CID 135199221) is [(1R,2S)-1-cyclohexyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate.

What is the SMILES notation for [(1R,2S)-1-cyclohexyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The canonical SMILES for [(1R,2S)-1-cyclohexyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is COc1cc(F)ccc1[C@@H](C1CCCCC1)[C@H](C)OC(=O)[C@H](C)NC(=O)c1nccc(OC)c1OC(C)=O.

What is the InChIKey of [(1R,2S)-1-cyclohexyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

The InChIKey is GXHAVVBFMJMWOW-WOGXIUBCSA-N. The full InChI is InChI=1S/C28H35FN2O7/c1-16(31-27(33)25-26(38-18(3)32)22(35-4)13-14-30-25)28(34)37-17(2)24(19-9-7-6-8-10-19)21-12-11-20(29)15-23(21)36-5/h11-17,19,24H,6-10H2,1-5H3,(H,31,33)/t16-,17-,24+/m0/s1.

What are the key properties of [(1R,2S)-1-cyclohexyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate?

[(1R,2S)-1-cyclohexyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 530.59 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-cyclohexyl-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 135199221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).