tert-butyl [4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidin-1-yl] carbonate

C39H49Cl2N5O5 — CID 89120491

About tert-butyl [4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidin-1-yl] carbonate

tert-butyl [4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidin-1-yl] carbonate (PubChem CID 89120491) has the molecular formula C39H49Cl2N5O5 and a molecular weight of 738.76 g/mol. Its IUPAC name is tert-butyl [4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidin-1-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidin-1-yl] carbonate
• PubChem CID: 89120491
• Molecular Formula: C39H49Cl2N5O5
• Molecular Weight: 738.76 g/mol
• Exact Mass: 737.31
• IUPAC Name: tert-butyl [4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidin-1-yl] carbonate
• SMILES: CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)NC1CCN(OC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C39H49Cl2N5O5/c1-10-49-31-23-32(36(2,3)4)42-24-30(31)33-44-38(8,25-11-15-27(40)16-12-25)39(9,26-13-17-28(41)18-14-26)46(33)34(47)43-29-19-21-45(22-20-29)51-35(48)50-37(5,6)7/h11-18,23-24,29H,10,19-22H2,1-9H3,(H,43,47)/t38-,39+/m0/s1
• InChIKey: FVJGXZZVDOJTRA-ZESVVUHVSA-N
• XLogP: 9.02
• TPSA: 105.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.76
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidin-1-yl] carbonate?

The IUPAC name of tert-butyl [4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidin-1-yl] carbonate (CID 89120491) is tert-butyl [4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidin-1-yl] carbonate.

What is the SMILES notation for tert-butyl [4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidin-1-yl] carbonate?

The canonical SMILES for tert-butyl [4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidin-1-yl] carbonate is CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)NC1CCN(OC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl [4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidin-1-yl] carbonate?

The InChIKey is FVJGXZZVDOJTRA-ZESVVUHVSA-N. The full InChI is InChI=1S/C39H49Cl2N5O5/c1-10-49-31-23-32(36(2,3)4)42-24-30(31)33-44-38(8,25-11-15-27(40)16-12-25)39(9,26-13-17-28(41)18-14-26)46(33)34(47)43-29-19-21-45(22-20-29)51-35(48)50-37(5,6)7/h11-18,23-24,29H,10,19-22H2,1-9H3,(H,43,47)/t38-,39+/m0/s1.

What are the key properties of tert-butyl [4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidin-1-yl] carbonate?

tert-butyl [4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidin-1-yl] carbonate has a molecular weight of 738.76 g/mol, XLogP of 9.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidin-1-yl] carbonate is sourced from PubChem (CID 89120491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).