benzyl N-[(2S)-1-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

C29H26N6O4 — CID 26478454

About benzyl N-[(2S)-1-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 26478454) has the molecular formula C29H26N6O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 26478454
• Molecular Formula: C29H26N6O4
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.20
• IUPAC Name: benzyl N-[(2S)-1-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
• SMILES: N#Cc1ccccc1COc1ccc(/C=N\NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C29H26N6O4/c30-15-23-8-4-5-9-24(23)19-38-26-12-10-21(11-13-26)16-33-35-28(36)27(14-25-17-31-20-32-25)34-29(37)39-18-22-6-2-1-3-7-22/h1-13,16-17,20,27H,14,18-19H2,(H,31,32)(H,34,37)(H,35,36)/b33-16-/t27-/m0/s1
• InChIKey: YKVTWPUOUDOMIN-UZYUKORZSA-N
• XLogP: 3.85
• TPSA: 141.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 26478454) is benzyl N-[(2S)-1-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is N#Cc1ccccc1COc1ccc(/C=N\NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)OCc2ccccc2)cc1.

What is the InChIKey of benzyl N-[(2S)-1-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is YKVTWPUOUDOMIN-UZYUKORZSA-N. The full InChI is InChI=1S/C29H26N6O4/c30-15-23-8-4-5-9-24(23)19-38-26-12-10-21(11-13-26)16-33-35-28(36)27(14-25-17-31-20-32-25)34-29(37)39-18-22-6-2-1-3-7-22/h1-13,16-17,20,27H,14,18-19H2,(H,31,32)(H,34,37)(H,35,36)/b33-16-/t27-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 522.57 g/mol, XLogP of 3.85, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[(2Z)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 26478454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).