Benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate

C₃₆H₃₉N₃O₇ — CID 165117038

About Benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate

Benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate (PubChem CID 165117038) has the molecular formula C₃₆H₃₉N₃O₇ and a molecular weight of 625.72 g/mol. Its IUPAC name is benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate.

Molecular Properties

• Compound Name: Benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate
• PubChem CID: 165117038
• Molecular Formula: C₃₆H₃₉N₃O₇
• Molecular Weight: 625.72 g/mol
• Exact Mass: 625.28
• IUPAC Name: benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate
• SMILES: C[C@@](Cc1ccc(O)c(OCc2ccccc2)c1)(NNC(=O)CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C36H39N3O7/c1-36(34(42)45-25-28-14-7-3-8-15-28,23-30-19-20-31(40)32(22-30)44-24-27-12-5-2-6-13-27)39-38-33(41)18-11-21-37-35(43)46-26-29-16-9-4-10-17-29/h2-10,12-17,19-20,22,39-40H,11,18,21,23-26H2,1H3,(H,37,43)(H,38,41)/t36-/m0/s1
• InChIKey: NUDKPGJLDGXFRD-BHVANESWSA-N
• XLogP: 5.34
• TPSA: 135.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.72
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate?

The IUPAC name of Benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate (CID 165117038) is benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate.

What is the SMILES notation for Benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate?

The canonical SMILES for Benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate is C[C@@](Cc1ccc(O)c(OCc2ccccc2)c1)(NNC(=O)CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of Benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate?

The InChIKey is NUDKPGJLDGXFRD-BHVANESWSA-N. The full InChI is InChI=1S/C36H39N3O7/c1-36(34(42)45-25-28-14-7-3-8-15-28,23-30-19-20-31(40)32(22-30)44-24-27-12-5-2-6-13-27)39-38-33(41)18-11-21-37-35(43)46-26-29-16-9-4-10-17-29/h2-10,12-17,19-20,22,39-40H,11,18,21,23-26H2,1H3,(H,37,43)(H,38,41)/t36-/m0/s1.

What are the key properties of Benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate?

Benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate has a molecular weight of 625.72 g/mol, XLogP of 5.34, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate is sourced from PubChem (CID 165117038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165117038 — identifiers, structure, computed properties (public domain)

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