methyl 5-[(3R)-5-(N-formylanilino)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate

C37H41N5O6 — CID 23957765

About methyl 5-[(3R)-5-(N-formylanilino)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate

methyl 5-[(3R)-5-(N-formylanilino)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate (PubChem CID 23957765) has the molecular formula C37H41N5O6 and a molecular weight of 651.76 g/mol. Its IUPAC name is methyl 5-[(3R)-5-(N-formylanilino)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3R)-5-(N-formylanilino)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate
• PubChem CID: 23957765
• Molecular Formula: C37H41N5O6
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.31
• IUPAC Name: methyl 5-[(3R)-5-(N-formylanilino)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate
• SMILES: COC(=O)CCCCN1C(=O)[C@@](O)([C@@H](C)/C=C/CCn2cc(C(CO)c3ccccc3)nn2)c2cc(N(C=O)c3ccccc3)ccc21
• InChI: InChI=1S/C37H41N5O6/c1-27(13-9-11-21-40-24-33(38-39-40)31(25-43)28-14-5-3-6-15-28)37(47)32-23-30(42(26-44)29-16-7-4-8-17-29)19-20-34(32)41(36(37)46)22-12-10-18-35(45)48-2/h3-9,13-17,19-20,23-24,26-27,31,43,47H,10-12,18,21-22,25H2,1-2H3/b13-9+/t27-,31?,37+/m0/s1
• InChIKey: GMDDUEIKEGHAEE-APLOFCKVSA-N
• XLogP: 4.86
• TPSA: 138.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3R)-5-(N-formylanilino)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate?

The IUPAC name of methyl 5-[(3R)-5-(N-formylanilino)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate (CID 23957765) is methyl 5-[(3R)-5-(N-formylanilino)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate.

What is the SMILES notation for methyl 5-[(3R)-5-(N-formylanilino)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate?

The canonical SMILES for methyl 5-[(3R)-5-(N-formylanilino)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@@](O)([C@@H](C)/C=C/CCn2cc(C(CO)c3ccccc3)nn2)c2cc(N(C=O)c3ccccc3)ccc21.

What is the InChIKey of methyl 5-[(3R)-5-(N-formylanilino)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate?

The InChIKey is GMDDUEIKEGHAEE-APLOFCKVSA-N. The full InChI is InChI=1S/C37H41N5O6/c1-27(13-9-11-21-40-24-33(38-39-40)31(25-43)28-14-5-3-6-15-28)37(47)32-23-30(42(26-44)29-16-7-4-8-17-29)19-20-34(32)41(36(37)46)22-12-10-18-35(45)48-2/h3-9,13-17,19-20,23-24,26-27,31,43,47H,10-12,18,21-22,25H2,1-2H3/b13-9+/t27-,31?,37+/m0/s1.

What are the key properties of methyl 5-[(3R)-5-(N-formylanilino)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate?

methyl 5-[(3R)-5-(N-formylanilino)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate has a molecular weight of 651.76 g/mol, XLogP of 4.86, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3R)-5-(N-formylanilino)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate is sourced from PubChem (CID 23957765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).