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

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

tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[3-methyl-2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate (PubChem CID 118100916) has the molecular formula C40H59FN6O7S and a molecular weight of 787.01 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[3-methyl-2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[3-methyl-2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate
PubChem CID	118100916
Molecular Formula	C40H59FN6O7S
Molecular Weight	787.01 g/mol
Exact Mass	786.41
IUPAC Name	tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[3-methyl-2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate
SMILES	Cc1c(C(=O)NS(=O)(=O)N2CCCCC2)[nH]c2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)cc12
InChI	InChI=1S/C40H59FN6O7S/c1-25-31-23-29(17-18-32(31)43-34(25)36(48)45-55(52,53)46-20-9-6-10-21-46)42-37(49)35-30(26-11-7-5-8-12-26)19-22-47(35)38(50)28-15-13-27(14-16-28)33(24-41)44-39(51)54-40(2,3)4/h17-18,23,26-28,30,33,35,43H,5-16,19-22,24H2,1-4H3,(H,42,49)(H,44,51)(H,45,48)/t27?,28?,30-,33+,35-/m0/s1
InChIKey	JRUVKCXGGDXDIU-PFQQLVQESA-N
XLogP	6.34
TPSA	170.01 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.01
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[3-methyl-2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate (CID 118100916) is tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[3-methyl-2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[3-methyl-2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate is Cc1c(C(=O)NS(=O)(=O)N2CCCCC2)[nH]c2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)cc12.

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

The InChIKey is JRUVKCXGGDXDIU-PFQQLVQESA-N. The full InChI is InChI=1S/C40H59FN6O7S/c1-25-31-23-29(17-18-32(31)43-34(25)36(48)45-55(52,53)46-20-9-6-10-21-46)42-37(49)35-30(26-11-7-5-8-12-26)19-22-47(35)38(50)28-15-13-27(14-16-28)33(24-41)44-39(51)54-40(2,3)4/h17-18,23,26-28,30,33,35,43H,5-16,19-22,24H2,1-4H3,(H,42,49)(H,44,51)(H,45,48)/t27?,28?,30-,33+,35-/m0/s1.

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

tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[3-methyl-2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate has a molecular weight of 787.01 g/mol, XLogP of 6.34, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[3-methyl-2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate is sourced from PubChem (CID 118100916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).