3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]-N-(1,2,4-oxadiazol-3-ylmethyl)cyclobutane-1-carboxamide

C29H31N5O4 — CID 164877066

About 3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]-N-(1,2,4-oxadiazol-3-ylmethyl)cyclobutane-1-carboxamide

3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]-N-(1,2,4-oxadiazol-3-ylmethyl)cyclobutane-1-carboxamide (PubChem CID 164877066) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]-N-(1,2,4-oxadiazol-3-ylmethyl)cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]-N-(1,2,4-oxadiazol-3-ylmethyl)cyclobutane-1-carboxamide
• PubChem CID: 164877066
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: 3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]-N-(1,2,4-oxadiazol-3-ylmethyl)cyclobutane-1-carboxamide
• SMILES: C[C@H](O)c1nccn1[C@@H](/C=C/c1ccc(-c2ccc(C3CC(C(=O)NCc4ncon4)C3)cc2)cc1)CO
• InChI: InChI=1S/C29H31N5O4/c1-19(36)28-30-12-13-34(28)26(17-35)11-4-20-2-5-21(6-3-20)22-7-9-23(10-8-22)24-14-25(15-24)29(37)31-16-27-32-18-38-33-27/h2-13,18-19,24-26,35-36H,14-17H2,1H3,(H,31,37)/b11-4+/t19-,24?,25?,26-/m0/s1
• InChIKey: LTKJMNBYDOVBIE-XSZWCPPRSA-N
• XLogP: 4.04
• TPSA: 126.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]-N-(1,2,4-oxadiazol-3-ylmethyl)cyclobutane-1-carboxamide?

The IUPAC name of 3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]-N-(1,2,4-oxadiazol-3-ylmethyl)cyclobutane-1-carboxamide (CID 164877066) is 3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]-N-(1,2,4-oxadiazol-3-ylmethyl)cyclobutane-1-carboxamide.

What is the SMILES notation for 3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]-N-(1,2,4-oxadiazol-3-ylmethyl)cyclobutane-1-carboxamide?

The canonical SMILES for 3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]-N-(1,2,4-oxadiazol-3-ylmethyl)cyclobutane-1-carboxamide is C[C@H](O)c1nccn1[C@@H](/C=C/c1ccc(-c2ccc(C3CC(C(=O)NCc4ncon4)C3)cc2)cc1)CO.

What is the InChIKey of 3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]-N-(1,2,4-oxadiazol-3-ylmethyl)cyclobutane-1-carboxamide?

The InChIKey is LTKJMNBYDOVBIE-XSZWCPPRSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-19(36)28-30-12-13-34(28)26(17-35)11-4-20-2-5-21(6-3-20)22-7-9-23(10-8-22)24-14-25(15-24)29(37)31-16-27-32-18-38-33-27/h2-13,18-19,24-26,35-36H,14-17H2,1H3,(H,31,37)/b11-4+/t19-,24?,25?,26-/m0/s1.

What are the key properties of 3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]-N-(1,2,4-oxadiazol-3-ylmethyl)cyclobutane-1-carboxamide?

3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]-N-(1,2,4-oxadiazol-3-ylmethyl)cyclobutane-1-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 4.04, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenyl]-N-(1,2,4-oxadiazol-3-ylmethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 164877066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).