benzyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate

C24H28I2N2O4 — CID 126008618

About benzyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 126008618) has the molecular formula C24H28I2N2O4 and a molecular weight of 662.31 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 126008618
• Molecular Formula: C24H28I2N2O4
• Molecular Weight: 662.31 g/mol
• Exact Mass: 662.01
• IUPAC Name: benzyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H28I2N2O4/c1-15-7-5-6-10-20(15)27-23(30)21(13-17-11-18(25)22(29)19(26)12-17)28-24(31)32-14-16-8-3-2-4-9-16/h2-4,8-9,11-12,15,20-21,29H,5-7,10,13-14H2,1H3,(H,27,30)(H,28,31)/t15-,20+,21+/m1/s1
• InChIKey: LNUAJJYXJQUZQK-NQERJWCQSA-N
• XLogP: 5.13
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.31
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate (CID 126008618) is benzyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate is C[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is LNUAJJYXJQUZQK-NQERJWCQSA-N. The full InChI is InChI=1S/C24H28I2N2O4/c1-15-7-5-6-10-20(15)27-23(30)21(13-17-11-18(25)22(29)19(26)12-17)28-24(31)32-14-16-8-3-2-4-9-16/h2-4,8-9,11-12,15,20-21,29H,5-7,10,13-14H2,1H3,(H,27,30)(H,28,31)/t15-,20+,21+/m1/s1.

What are the key properties of benzyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 662.31 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126008618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).