[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate

C35H48FN3O6 — CID 130409988

About [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate

[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 130409988) has the molecular formula C35H48FN3O6 and a molecular weight of 625.78 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
• PubChem CID: 130409988
• Molecular Formula: C35H48FN3O6
• Molecular Weight: 625.78 g/mol
• Exact Mass: 625.35
• IUPAC Name: [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
• SMILES: N[C@H](CCF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3oc(C(=O)OC[C@@H]4CCCO4)cc3c2)CC1
• InChI: InChI=1S/C35H48FN3O6/c36-16-14-29(37)23-8-10-24(11-9-23)34(41)39-17-15-28(22-5-2-1-3-6-22)32(39)33(40)38-26-12-13-30-25(19-26)20-31(45-30)35(42)44-21-27-7-4-18-43-27/h12-13,19-20,22-24,27-29,32H,1-11,14-18,21,37H2,(H,38,40)/t23?,24?,27-,28-,29+,32-/m0/s1
• InChIKey: YLURUGCNGLXYPF-XSLBYDFTSA-N
• XLogP: 6.00
• TPSA: 124.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?

The IUPAC name of [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (CID 130409988) is [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.

What is the SMILES notation for [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?

The canonical SMILES for [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is N[C@H](CCF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3oc(C(=O)OC[C@@H]4CCCO4)cc3c2)CC1.

What is the InChIKey of [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?

The InChIKey is YLURUGCNGLXYPF-XSLBYDFTSA-N. The full InChI is InChI=1S/C35H48FN3O6/c36-16-14-29(37)23-8-10-24(11-9-23)34(41)39-17-15-28(22-5-2-1-3-6-22)32(39)33(40)38-26-12-13-30-25(19-26)20-31(45-30)35(42)44-21-27-7-4-18-43-27/h12-13,19-20,22-24,27-29,32H,1-11,14-18,21,37H2,(H,38,40)/t23?,24?,27-,28-,29+,32-/m0/s1.

What are the key properties of [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?

[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 625.78 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 130409988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).