propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate

C35H48FN3O6 — CID 142710906

About propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate

propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate (PubChem CID 142710906) has the molecular formula C35H48FN3O6 and a molecular weight of 625.78 g/mol. Its IUPAC name is propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate
• PubChem CID: 142710906
• Molecular Formula: C35H48FN3O6
• Molecular Weight: 625.78 g/mol
• Exact Mass: 625.35
• IUPAC Name: propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate
• SMILES: CC(C)OC(=O)N1CCC([C@H](C)Oc2ccc(-c3ccccc3)c(F)c2C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCCC2)CC1
• InChI: InChI=1S/C35H48FN3O6/c1-23(2)43-34(42)39-20-16-25(17-21-39)24(3)44-30-15-14-27(26-12-8-7-9-13-26)31(36)28(30)22-29(32(40)38-18-10-11-19-38)37-33(41)45-35(4,5)6/h7-9,12-15,23-25,29H,10-11,16-22H2,1-6H3,(H,37,41)/t24-,29-/m0/s1
• InChIKey: DYWMSMZGJQOQHO-OUTSHDOLSA-N
• XLogP: 6.58
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate?

The IUPAC name of propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate (CID 142710906) is propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC([C@H](C)Oc2ccc(-c3ccccc3)c(F)c2C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCCC2)CC1.

What is the InChIKey of propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate?

The InChIKey is DYWMSMZGJQOQHO-OUTSHDOLSA-N. The full InChI is InChI=1S/C35H48FN3O6/c1-23(2)43-34(42)39-20-16-25(17-21-39)24(3)44-30-15-14-27(26-12-8-7-9-13-26)31(36)28(30)22-29(32(40)38-18-10-11-19-38)37-33(41)45-35(4,5)6/h7-9,12-15,23-25,29H,10-11,16-22H2,1-6H3,(H,37,41)/t24-,29-/m0/s1.

What are the key properties of propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate?

propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 625.78 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[(1S)-1-[3-fluoro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-pyrrolidin-1-ylpropyl]-4-phenylphenoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 142710906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).