3-cyano-N-[(2S)-1-[4-[2-[ethoxy(hydroxy)methyl]-1-(2-hydroxyethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide

C29H36N4O6 — CID 143461399

About 3-cyano-N-[(2S)-1-[4-[2-[ethoxy(hydroxy)methyl]-1-(2-hydroxyethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide

3-cyano-N-[(2S)-1-[4-[2-[ethoxy(hydroxy)methyl]-1-(2-hydroxyethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 143461399) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is 3-cyano-N-[(2S)-1-[4-[2-[ethoxy(hydroxy)methyl]-1-(2-hydroxyethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 3-cyano-N-[(2S)-1-[4-[2-[ethoxy(hydroxy)methyl]-1-(2-hydroxyethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
• PubChem CID: 143461399
• Molecular Formula: C29H36N4O6
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.26
• IUPAC Name: 3-cyano-N-[(2S)-1-[4-[2-[ethoxy(hydroxy)methyl]-1-(2-hydroxyethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
• SMILES: CCOC(O)c1nc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(OC(C)C)c(C#N)c3)cc2)cn1CCO
• InChI: InChI=1S/C29H36N4O6/c1-4-38-29(37)27-32-25(18-33(27)12-14-35)21-7-5-20(6-8-21)15-24(11-13-34)31-28(36)22-9-10-26(39-19(2)3)23(16-22)17-30/h5-10,16,18-19,24,29,34-35,37H,4,11-15H2,1-3H3,(H,31,36)/t24-,29?/m1/s1
• InChIKey: YRDJASVLDHJBEX-OEXUWWALSA-N
• XLogP: 2.95
• TPSA: 149.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2S)-1-[4-[2-[ethoxy(hydroxy)methyl]-1-(2-hydroxyethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide?

The IUPAC name of 3-cyano-N-[(2S)-1-[4-[2-[ethoxy(hydroxy)methyl]-1-(2-hydroxyethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide (CID 143461399) is 3-cyano-N-[(2S)-1-[4-[2-[ethoxy(hydroxy)methyl]-1-(2-hydroxyethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide.

What is the SMILES notation for 3-cyano-N-[(2S)-1-[4-[2-[ethoxy(hydroxy)methyl]-1-(2-hydroxyethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide?

The canonical SMILES for 3-cyano-N-[(2S)-1-[4-[2-[ethoxy(hydroxy)methyl]-1-(2-hydroxyethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide is CCOC(O)c1nc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(OC(C)C)c(C#N)c3)cc2)cn1CCO.

What is the InChIKey of 3-cyano-N-[(2S)-1-[4-[2-[ethoxy(hydroxy)methyl]-1-(2-hydroxyethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide?

The InChIKey is YRDJASVLDHJBEX-OEXUWWALSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-4-38-29(37)27-32-25(18-33(27)12-14-35)21-7-5-20(6-8-21)15-24(11-13-34)31-28(36)22-9-10-26(39-19(2)3)23(16-22)17-30/h5-10,16,18-19,24,29,34-35,37H,4,11-15H2,1-3H3,(H,31,36)/t24-,29?/m1/s1.

What are the key properties of 3-cyano-N-[(2S)-1-[4-[2-[ethoxy(hydroxy)methyl]-1-(2-hydroxyethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide?

3-cyano-N-[(2S)-1-[4-[2-[ethoxy(hydroxy)methyl]-1-(2-hydroxyethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 536.63 g/mol, XLogP of 2.95, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[(2S)-1-[4-[2-[ethoxy(hydroxy)methyl]-1-(2-hydroxyethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 143461399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).