benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C29H30N4O8 — CID 126008430

About benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 126008430) has the molecular formula C29H30N4O8 and a molecular weight of 562.58 g/mol. Its IUPAC name is benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 126008430
• Molecular Formula: C29H30N4O8
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.21
• IUPAC Name: benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cc2c(cc1/C=N\NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)OCO2
• InChI: InChI=1S/C29H30N4O8/c1-18-11-25-26(41-17-40-25)13-21(18)14-30-33-28(37)23(12-19-7-9-22(35)10-8-19)31-27(36)24(15-34)32-29(38)39-16-20-5-3-2-4-6-20/h2-11,13-14,23-24,34-35H,12,15-17H2,1H3,(H,31,36)(H,32,38)(H,33,37)/b30-14-/t23-,24-/m0/s1
• InChIKey: KWIFPLPQBMAOFB-NDUWIAKVSA-N
• XLogP: 1.89
• TPSA: 167.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 126008430) is benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is Cc1cc2c(cc1/C=N\NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)OCO2.

What is the InChIKey of benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is KWIFPLPQBMAOFB-NDUWIAKVSA-N. The full InChI is InChI=1S/C29H30N4O8/c1-18-11-25-26(41-17-40-25)13-21(18)14-30-33-28(37)23(12-19-7-9-22(35)10-8-19)31-27(36)24(15-34)32-29(38)39-16-20-5-3-2-4-6-20/h2-11,13-14,23-24,34-35H,12,15-17H2,1H3,(H,31,36)(H,32,38)(H,33,37)/b30-14-/t23-,24-/m0/s1.

What are the key properties of benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 562.58 g/mol, XLogP of 1.89, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126008430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).