methyl 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxopiperidin-1-yl)indol-1-yl]pentanoate

C29H39N5O6 — CID 23817592

About methyl 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxopiperidin-1-yl)indol-1-yl]pentanoate

methyl 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxopiperidin-1-yl)indol-1-yl]pentanoate (PubChem CID 23817592) has the molecular formula C29H39N5O6 and a molecular weight of 553.66 g/mol. Its IUPAC name is methyl 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxopiperidin-1-yl)indol-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxopiperidin-1-yl)indol-1-yl]pentanoate
• PubChem CID: 23817592
• Molecular Formula: C29H39N5O6
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.29
• IUPAC Name: methyl 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxopiperidin-1-yl)indol-1-yl]pentanoate
• SMILES: COC(=O)CCCCN1C(=O)[C@](O)([C@H](C)/C=C/CCn2cc(CCO)nn2)c2cc(N3CCCCC3=O)ccc21
• InChI: InChI=1S/C29H39N5O6/c1-21(9-3-6-15-32-20-22(14-18-35)30-31-32)29(39)24-19-23(33-16-7-4-10-26(33)36)12-13-25(24)34(28(29)38)17-8-5-11-27(37)40-2/h3,9,12-13,19-21,35,39H,4-8,10-11,14-18H2,1-2H3/b9-3+/t21-,29+/m1/s1
• InChIKey: WZPZPMCYFPOIJL-DLRRMLFUSA-N
• XLogP: 2.49
• TPSA: 138.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxopiperidin-1-yl)indol-1-yl]pentanoate?

The IUPAC name of methyl 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxopiperidin-1-yl)indol-1-yl]pentanoate (CID 23817592) is methyl 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxopiperidin-1-yl)indol-1-yl]pentanoate.

What is the SMILES notation for methyl 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxopiperidin-1-yl)indol-1-yl]pentanoate?

The canonical SMILES for methyl 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxopiperidin-1-yl)indol-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@](O)([C@H](C)/C=C/CCn2cc(CCO)nn2)c2cc(N3CCCCC3=O)ccc21.

What is the InChIKey of methyl 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxopiperidin-1-yl)indol-1-yl]pentanoate?

The InChIKey is WZPZPMCYFPOIJL-DLRRMLFUSA-N. The full InChI is InChI=1S/C29H39N5O6/c1-21(9-3-6-15-32-20-22(14-18-35)30-31-32)29(39)24-19-23(33-16-7-4-10-26(33)36)12-13-25(24)34(28(29)38)17-8-5-11-27(37)40-2/h3,9,12-13,19-21,35,39H,4-8,10-11,14-18H2,1-2H3/b9-3+/t21-,29+/m1/s1.

What are the key properties of methyl 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxopiperidin-1-yl)indol-1-yl]pentanoate?

methyl 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxopiperidin-1-yl)indol-1-yl]pentanoate has a molecular weight of 553.66 g/mol, XLogP of 2.49, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxopiperidin-1-yl)indol-1-yl]pentanoate is sourced from PubChem (CID 23817592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).