tert-butyl (2S,3R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-fluoropyrrolidine-1-carboxylate

C33H45FN4O4 — CID 156893419

About tert-butyl (2S,3R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,3R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-fluoropyrrolidine-1-carboxylate (PubChem CID 156893419) has the molecular formula C33H45FN4O4 and a molecular weight of 580.75 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-fluoropyrrolidine-1-carboxylate
• PubChem CID: 156893419
• Molecular Formula: C33H45FN4O4
• Molecular Weight: 580.75 g/mol
• Exact Mass: 580.34
• IUPAC Name: tert-butyl (2S,3R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-fluoropyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](F)[C@@H]1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1
• InChI: InChI=1S/C33H45FN4O4/c1-32(2,3)23-14-16-25(17-15-23)38(30(40)28-26(34)18-20-37(28)31(41)42-33(4,5)6)27(22-11-10-19-35-21-22)29(39)36-24-12-8-7-9-13-24/h10-11,14-17,19,21,24,26-28H,7-9,12-13,18,20H2,1-6H3,(H,36,39)/t26-,27?,28-/m1/s1
• InChIKey: XWGUMUIROVPOKY-QBYFTLAFSA-N
• XLogP: 6.25
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.75
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-fluoropyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,3R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-fluoropyrrolidine-1-carboxylate (CID 156893419) is tert-butyl (2S,3R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,3R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,3R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](F)[C@@H]1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1.

What is the InChIKey of tert-butyl (2S,3R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-fluoropyrrolidine-1-carboxylate?

The InChIKey is XWGUMUIROVPOKY-QBYFTLAFSA-N. The full InChI is InChI=1S/C33H45FN4O4/c1-32(2,3)23-14-16-25(17-15-23)38(30(40)28-26(34)18-20-37(28)31(41)42-33(4,5)6)27(22-11-10-19-35-21-22)29(39)36-24-12-8-7-9-13-24/h10-11,14-17,19,21,24,26-28H,7-9,12-13,18,20H2,1-6H3,(H,36,39)/t26-,27?,28-/m1/s1.

What are the key properties of tert-butyl (2S,3R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-fluoropyrrolidine-1-carboxylate?

tert-butyl (2S,3R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-fluoropyrrolidine-1-carboxylate has a molecular weight of 580.75 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-3-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 156893419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).