[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate

C35H49FN6O7S — CID 118088742

About [(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate

[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate (PubChem CID 118088742) has the molecular formula C35H49FN6O7S and a molecular weight of 716.88 g/mol. Its IUPAC name is [(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate.

Molecular Properties

• Compound Name: [(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate
• PubChem CID: 118088742
• Molecular Formula: C35H49FN6O7S
• Molecular Weight: 716.88 g/mol
• Exact Mass: 716.34
• IUPAC Name: [(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate
• SMILES: NC(=O)O[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)NS(=O)(=O)N4CCCCC4)cc3c2)CC1
• InChI: InChI=1S/C35H49FN6O7S/c36-21-30(49-35(37)46)23-9-11-24(12-10-23)34(45)42-18-15-27(22-7-3-1-4-8-22)31(42)33(44)38-26-13-14-28-25(19-26)20-29(39-28)32(43)40-50(47,48)41-16-5-2-6-17-41/h13-14,19-20,22-24,27,30-31,39H,1-12,15-18,21H2,(H2,37,46)(H,38,44)(H,40,43)/t23?,24?,27-,30+,31-/m0/s1
• InChIKey: JXBPGNDMBRZHJI-HELLUWONSA-N
• XLogP: 4.60
• TPSA: 184.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.88
LogP ≤ 5	4.60
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-[[2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate?

The IUPAC name of [(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate (CID 118088742) is [(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate.

What is the SMILES notation for [(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate?

The canonical SMILES for [(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate is NC(=O)O[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)NS(=O)(=O)N4CCCCC4)cc3c2)CC1.

What is the InChIKey of [(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate?

The InChIKey is JXBPGNDMBRZHJI-HELLUWONSA-N. The full InChI is InChI=1S/C35H49FN6O7S/c36-21-30(49-35(37)46)23-9-11-24(12-10-23)34(45)42-18-15-27(22-7-3-1-4-8-22)31(42)33(44)38-26-13-14-28-25(19-26)20-29(39-28)32(43)40-50(47,48)41-16-5-2-6-17-41/h13-14,19-20,22-24,27,30-31,39H,1-12,15-18,21H2,(H2,37,46)(H,38,44)(H,40,43)/t23?,24?,27-,30+,31-/m0/s1.

What are the key properties of [(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate?

[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate has a molecular weight of 716.88 g/mol, XLogP of 4.60, 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-[[2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate is sourced from PubChem (CID 118088742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).