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

C30H29BrIN5O5 — CID 126007897

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

benzyl N-[(2S)-1-[(2Z)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 126007897) has the molecular formula C30H29BrIN5O5 and a molecular weight of 746.40 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2Z)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[(2Z)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 126007897
• Molecular Formula: C30H29BrIN5O5
• Molecular Weight: 746.40 g/mol
• Exact Mass: 745.04
• IUPAC Name: benzyl N-[(2S)-1-[(2Z)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
• SMILES: CCOc1cc(/C=N\NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)OCc2ccccc2)cc(I)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C30H29BrIN5O5/c1-2-40-27-13-22(12-25(32)28(27)41-17-21-8-10-23(31)11-9-21)15-35-37-29(38)26(14-24-16-33-19-34-24)36-30(39)42-18-20-6-4-3-5-7-20/h3-13,15-16,19,26H,2,14,17-18H2,1H3,(H,33,34)(H,36,39)(H,37,38)/b35-15-/t26-/m0/s1
• InChIKey: HNSVJVPJBCUZLG-NQUOIKKQSA-N
• XLogP: 5.74
• TPSA: 126.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.40
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[(2Z)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 126007897) is benzyl N-[(2S)-1-[(2Z)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]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-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[(2Z)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is CCOc1cc(/C=N\NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)OCc2ccccc2)cc(I)c1OCc1ccc(Br)cc1.

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

The InChIKey is HNSVJVPJBCUZLG-NQUOIKKQSA-N. The full InChI is InChI=1S/C30H29BrIN5O5/c1-2-40-27-13-22(12-25(32)28(27)41-17-21-8-10-23(31)11-9-21)15-35-37-29(38)26(14-24-16-33-19-34-24)36-30(39)42-18-20-6-4-3-5-7-20/h3-13,15-16,19,26H,2,14,17-18H2,1H3,(H,33,34)(H,36,39)(H,37,38)/b35-15-/t26-/m0/s1.

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

benzyl N-[(2S)-1-[(2Z)-2-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 746.40 g/mol, XLogP of 5.74, 13 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-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]hydrazinyl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126007897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).