tert-butyl N-[(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate

C32H45FN6O6 — CID 140681315

About tert-butyl N-[(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate

tert-butyl N-[(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate (PubChem CID 140681315) has the molecular formula C32H45FN6O6 and a molecular weight of 628.75 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate
• PubChem CID: 140681315
• Molecular Formula: C32H45FN6O6
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.34
• IUPAC Name: tert-butyl N-[(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CC[C@H](N3CCCCC3)[C@@H]2C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2)CC1
• InChI: InChI=1S/C32H45FN6O6/c1-32(2,3)44-30(42)35-24(19-33)20-7-9-22(10-8-20)29(41)39-18-15-25(38-16-5-4-6-17-38)26(39)28(40)34-23-13-11-21(12-14-23)27-36-31(43)45-37-27/h11-14,20,22,24-26H,4-10,15-19H2,1-3H3,(H,34,40)(H,35,42)(H,36,37,43)/t20?,22?,24-,25+,26-/m1/s1
• InChIKey: PRMIDCUQVJKDGY-ORSIKZNQSA-N
• XLogP: 4.09
• TPSA: 149.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate (CID 140681315) is tert-butyl N-[(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CC[C@H](N3CCCCC3)[C@@H]2C(=O)Nc2ccc(-c3noc(=O)[nH]3)cc2)CC1.

What is the InChIKey of tert-butyl N-[(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate?

The InChIKey is PRMIDCUQVJKDGY-ORSIKZNQSA-N. The full InChI is InChI=1S/C32H45FN6O6/c1-32(2,3)44-30(42)35-24(19-33)20-7-9-22(10-8-20)29(41)39-18-15-25(38-16-5-4-6-17-38)26(39)28(40)34-23-13-11-21(12-14-23)27-36-31(43)45-37-27/h11-14,20,22,24-26H,4-10,15-19H2,1-3H3,(H,34,40)(H,35,42)(H,36,37,43)/t20?,22?,24-,25+,26-/m1/s1.

What are the key properties of tert-butyl N-[(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate?

tert-butyl N-[(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate has a molecular weight of 628.75 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate is sourced from PubChem (CID 140681315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).