benzyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-[2-(2-iodoacetyl)hydrazinyl]-1-oxopropan-2-yl]carbamate

C19H19I2N3O5 — CID 10461578

About benzyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-[2-(2-iodoacetyl)hydrazinyl]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-[2-(2-iodoacetyl)hydrazinyl]-1-oxopropan-2-yl]carbamate (PubChem CID 10461578) has the molecular formula C19H19I2N3O5 and a molecular weight of 623.19 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-[2-(2-iodoacetyl)hydrazinyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-[2-(2-iodoacetyl)hydrazinyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 10461578
• Molecular Formula: C19H19I2N3O5
• Molecular Weight: 623.19 g/mol
• Exact Mass: 622.94
• IUPAC Name: benzyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-[2-(2-iodoacetyl)hydrazinyl]-1-oxopropan-2-yl]carbamate
• SMILES: O=C(CI)NNC(=O)[C@H](Cc1ccc(O)c(I)c1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C19H19I2N3O5/c20-10-17(26)23-24-18(27)15(9-13-6-7-16(25)14(21)8-13)22-19(28)29-11-12-4-2-1-3-5-12/h1-8,15,25H,9-11H2,(H,22,28)(H,23,26)(H,24,27)/t15-/m0/s1
• InChIKey: CICUROGJVVFILG-HNNXBMFYSA-N
• XLogP: 2.42
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.19
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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)-3-(4-hydroxy-3-iodophenyl)-1-[2-(2-iodoacetyl)hydrazinyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-[2-(2-iodoacetyl)hydrazinyl]-1-oxopropan-2-yl]carbamate (CID 10461578) is benzyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-[2-(2-iodoacetyl)hydrazinyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-[2-(2-iodoacetyl)hydrazinyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-[2-(2-iodoacetyl)hydrazinyl]-1-oxopropan-2-yl]carbamate is O=C(CI)NNC(=O)[C@H](Cc1ccc(O)c(I)c1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-[2-(2-iodoacetyl)hydrazinyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is CICUROGJVVFILG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19I2N3O5/c20-10-17(26)23-24-18(27)15(9-13-6-7-16(25)14(21)8-13)22-19(28)29-11-12-4-2-1-3-5-12/h1-8,15,25H,9-11H2,(H,22,28)(H,23,26)(H,24,27)/t15-/m0/s1.

What are the key properties of benzyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-[2-(2-iodoacetyl)hydrazinyl]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-[2-(2-iodoacetyl)hydrazinyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 623.19 g/mol, XLogP of 2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-[2-(2-iodoacetyl)hydrazinyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10461578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).