3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate

C33H45F2N3O6 — CID 118101101

About 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate

3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 118101101) has the molecular formula C33H45F2N3O6 and a molecular weight of 617.73 g/mol. Its IUPAC name is 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
• PubChem CID: 118101101
• Molecular Formula: C33H45F2N3O6
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.33
• IUPAC Name: 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
• SMILES: COCCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)C(F)F)CC3)ccc2o1
• InChI: InChI=1S/C33H45F2N3O6/c1-42-16-5-17-43-33(41)27-19-23-18-24(12-13-26(23)44-27)37-31(39)29-25(20-6-3-2-4-7-20)14-15-38(29)32(40)22-10-8-21(9-11-22)28(36)30(34)35/h12-13,18-22,25,28-30H,2-11,14-17,36H2,1H3,(H,37,39)/t21?,22?,25-,28-,29-/m0/s1
• InChIKey: CRKIUBRDHJRKMZ-CRAMFNCISA-N
• XLogP: 5.76
• TPSA: 124.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?

The IUPAC name of 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (CID 118101101) is 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.

What is the SMILES notation for 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?

The canonical SMILES for 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is COCCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)C(F)F)CC3)ccc2o1.

What is the InChIKey of 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?

The InChIKey is CRKIUBRDHJRKMZ-CRAMFNCISA-N. The full InChI is InChI=1S/C33H45F2N3O6/c1-42-16-5-17-43-33(41)27-19-23-18-24(12-13-26(23)44-27)37-31(39)29-25(20-6-3-2-4-7-20)14-15-38(29)32(40)22-10-8-21(9-11-22)28(36)30(34)35/h12-13,18-22,25,28-30H,2-11,14-17,36H2,1H3,(H,37,39)/t21?,22?,25-,28-,29-/m0/s1.

What are the key properties of 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?

3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 617.73 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 118101101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).