(3S)-1-[3-(2H-azirin-2-yl)-4-propan-2-yloxyphenyl]-3-[[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]methyl]-5-hydroxypentan-1-one

C33H43N3O4 — CID 163996439

About (3S)-1-[3-(2H-azirin-2-yl)-4-propan-2-yloxyphenyl]-3-[[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]methyl]-5-hydroxypentan-1-one

(3S)-1-[3-(2H-azirin-2-yl)-4-propan-2-yloxyphenyl]-3-[[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]methyl]-5-hydroxypentan-1-one (PubChem CID 163996439) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is (3S)-1-[3-(2H-azirin-2-yl)-4-propan-2-yloxyphenyl]-3-[[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]methyl]-5-hydroxypentan-1-one.

Molecular Properties

• Compound Name: (3S)-1-[3-(2H-azirin-2-yl)-4-propan-2-yloxyphenyl]-3-[[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]methyl]-5-hydroxypentan-1-one
• PubChem CID: 163996439
• Molecular Formula: C33H43N3O4
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.33
• IUPAC Name: (3S)-1-[3-(2H-azirin-2-yl)-4-propan-2-yloxyphenyl]-3-[[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]methyl]-5-hydroxypentan-1-one
• SMILES: CCn1cc(-c2ccc(C[C@@H](CCO)CC(=O)c3ccc(OC(C)C)c(C4C=N4)c3)cc2)nc1C(O)(CC)CC
• InChI: InChI=1S/C33H43N3O4/c1-6-33(39,7-2)32-35-29(21-36(32)8-3)25-11-9-23(10-12-25)17-24(15-16-37)18-30(38)26-13-14-31(40-22(4)5)27(19-26)28-20-34-28/h9-14,19-22,24,28,37,39H,6-8,15-18H2,1-5H3/t24-,28?/m1/s1
• InChIKey: UFCHXUOXXYMNSX-RIBGEGAISA-N
• XLogP: 6.30
• TPSA: 96.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(2H-azirin-2-yl)-4-propan-2-yloxyphenyl]-3-[[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]methyl]-5-hydroxypentan-1-one?

The IUPAC name of (3S)-1-[3-(2H-azirin-2-yl)-4-propan-2-yloxyphenyl]-3-[[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]methyl]-5-hydroxypentan-1-one (CID 163996439) is (3S)-1-[3-(2H-azirin-2-yl)-4-propan-2-yloxyphenyl]-3-[[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]methyl]-5-hydroxypentan-1-one.

What is the SMILES notation for (3S)-1-[3-(2H-azirin-2-yl)-4-propan-2-yloxyphenyl]-3-[[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]methyl]-5-hydroxypentan-1-one?

The canonical SMILES for (3S)-1-[3-(2H-azirin-2-yl)-4-propan-2-yloxyphenyl]-3-[[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]methyl]-5-hydroxypentan-1-one is CCn1cc(-c2ccc(C[C@@H](CCO)CC(=O)c3ccc(OC(C)C)c(C4C=N4)c3)cc2)nc1C(O)(CC)CC.

What is the InChIKey of (3S)-1-[3-(2H-azirin-2-yl)-4-propan-2-yloxyphenyl]-3-[[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]methyl]-5-hydroxypentan-1-one?

The InChIKey is UFCHXUOXXYMNSX-RIBGEGAISA-N. The full InChI is InChI=1S/C33H43N3O4/c1-6-33(39,7-2)32-35-29(21-36(32)8-3)25-11-9-23(10-12-25)17-24(15-16-37)18-30(38)26-13-14-31(40-22(4)5)27(19-26)28-20-34-28/h9-14,19-22,24,28,37,39H,6-8,15-18H2,1-5H3/t24-,28?/m1/s1.

What are the key properties of (3S)-1-[3-(2H-azirin-2-yl)-4-propan-2-yloxyphenyl]-3-[[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]methyl]-5-hydroxypentan-1-one?

(3S)-1-[3-(2H-azirin-2-yl)-4-propan-2-yloxyphenyl]-3-[[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]methyl]-5-hydroxypentan-1-one has a molecular weight of 545.72 g/mol, XLogP of 6.30, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[3-(2H-azirin-2-yl)-4-propan-2-yloxyphenyl]-3-[[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]methyl]-5-hydroxypentan-1-one is sourced from PubChem (CID 163996439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).