[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid

C33H42FN5O7S — CID 118252684

About [(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid

[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid (PubChem CID 118252684) has the molecular formula C33H42FN5O7S and a molecular weight of 671.79 g/mol. Its IUPAC name is [(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid
• PubChem CID: 118252684
• Molecular Formula: C33H42FN5O7S
• Molecular Weight: 671.79 g/mol
• Exact Mass: 671.28
• IUPAC Name: [(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid
• SMILES: O=C(O)N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc(C(=O)NS(=O)(=O)c3ccccn3)cc2)CC1
• InChI: InChI=1S/C33H42FN5O7S/c34-20-27(37-33(43)44)22-9-11-24(12-10-22)32(42)39-19-17-26(21-6-2-1-3-7-21)29(39)31(41)36-25-15-13-23(14-16-25)30(40)38-47(45,46)28-8-4-5-18-35-28/h4-5,8,13-16,18,21-22,24,26-27,29,37H,1-3,6-7,9-12,17,19-20H2,(H,36,41)(H,38,40)(H,43,44)/t22?,24?,26-,27+,29-/m0/s1
• InChIKey: WIDDSKTYRGMOJZ-FAVBTRBZSA-N
• XLogP: 4.35
• TPSA: 174.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.79
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid?

The IUPAC name of [(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid (CID 118252684) is [(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid.

What is the SMILES notation for [(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid?

The canonical SMILES for [(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid is O=C(O)N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc(C(=O)NS(=O)(=O)c3ccccn3)cc2)CC1.

What is the InChIKey of [(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid?

The InChIKey is WIDDSKTYRGMOJZ-FAVBTRBZSA-N. The full InChI is InChI=1S/C33H42FN5O7S/c34-20-27(37-33(43)44)22-9-11-24(12-10-22)32(42)39-19-17-26(21-6-2-1-3-7-21)29(39)31(41)36-25-15-13-23(14-16-25)30(40)38-47(45,46)28-8-4-5-18-35-28/h4-5,8,13-16,18,21-22,24,26-27,29,37H,1-3,6-7,9-12,17,19-20H2,(H,36,41)(H,38,40)(H,43,44)/t22?,24?,26-,27+,29-/m0/s1.

What are the key properties of [(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid?

[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid has a molecular weight of 671.79 g/mol, XLogP of 4.35, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid is sourced from PubChem (CID 118252684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).