[1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid

C30H40FN3O6 — CID 118252678

About [1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid

[1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid (PubChem CID 118252678) has the molecular formula C30H40FN3O6 and a molecular weight of 557.66 g/mol. Its IUPAC name is [1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid.

Molecular Properties

• Compound Name: [1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid
• PubChem CID: 118252678
• Molecular Formula: C30H40FN3O6
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.29
• IUPAC Name: [1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid
• SMILES: O=C(O)NC(CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3oc(CO)cc3c2)CC1
• InChI: InChI=1S/C30H40FN3O6/c31-16-25(33-30(38)39)19-6-8-20(9-7-19)29(37)34-13-12-24(18-4-2-1-3-5-18)27(34)28(36)32-22-10-11-26-21(14-22)15-23(17-35)40-26/h10-11,14-15,18-20,24-25,27,33,35H,1-9,12-13,16-17H2,(H,32,36)(H,38,39)/t19?,20?,24-,25?,27-/m0/s1
• InChIKey: JZYXJDWPJCPYCD-VVAYGAQISA-N
• XLogP: 5.07
• TPSA: 132.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid?

The IUPAC name of [1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid (CID 118252678) is [1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid.

What is the SMILES notation for [1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid?

The canonical SMILES for [1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid is O=C(O)NC(CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3oc(CO)cc3c2)CC1.

What is the InChIKey of [1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid?

The InChIKey is JZYXJDWPJCPYCD-VVAYGAQISA-N. The full InChI is InChI=1S/C30H40FN3O6/c31-16-25(33-30(38)39)19-6-8-20(9-7-19)29(37)34-13-12-24(18-4-2-1-3-5-18)27(34)28(36)32-22-10-11-26-21(14-22)15-23(17-35)40-26/h10-11,14-15,18-20,24-25,27,33,35H,1-9,12-13,16-17H2,(H,32,36)(H,38,39)/t19?,20?,24-,25?,27-/m0/s1.

What are the key properties of [1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid?

[1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid has a molecular weight of 557.66 g/mol, XLogP of 5.07, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid is sourced from PubChem (CID 118252678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).