benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C30H31N5O6 — CID 126006025

About benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(1-methylindol-3-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-[(1-methylindol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 126006025) has the molecular formula C30H31N5O6 and a molecular weight of 557.61 g/mol. Its IUPAC name is benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(1-methylindol-3-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-[(1-methylindol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 126006025
• Molecular Formula: C30H31N5O6
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.23
• IUPAC Name: benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: Cn1cc(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)c2ccccc21
• InChI: InChI=1S/C30H31N5O6/c1-35-17-22(24-9-5-6-10-27(24)35)16-31-34-29(39)25(15-20-11-13-23(37)14-12-20)32-28(38)26(18-36)33-30(40)41-19-21-7-3-2-4-8-21/h2-14,16-17,25-26,36-37H,15,18-19H2,1H3,(H,32,38)(H,33,40)(H,34,39)/b31-16-/t25-,26-/m0/s1
• InChIKey: CQWRIHKAKHADHA-YOQFMTQCSA-N
• XLogP: 2.35
• TPSA: 154.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[(1-methylindol-3-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-[(1-methylindol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 126006025) is benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(1-methylindol-3-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-[(1-methylindol-3-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-[(1-methylindol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is Cn1cc(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)c2ccccc21.

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

The InChIKey is CQWRIHKAKHADHA-YOQFMTQCSA-N. The full InChI is InChI=1S/C30H31N5O6/c1-35-17-22(24-9-5-6-10-27(24)35)16-31-34-29(39)25(15-20-11-13-23(37)14-12-20)32-28(38)26(18-36)33-30(40)41-19-21-7-3-2-4-8-21/h2-14,16-17,25-26,36-37H,15,18-19H2,1H3,(H,32,38)(H,33,40)(H,34,39)/b31-16-/t25-,26-/m0/s1.

What are the key properties of benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(1-methylindol-3-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-[(1-methylindol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 557.61 g/mol, XLogP of 2.35, 11 rotatable bonds, 5 hydrogen bond donors, and 8 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-[(1-methylindol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126006025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).