(2S)-2-hydroxy-N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]propanamide

C25H30N2O6 — CID 23817798

About (2S)-2-hydroxy-N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]propanamide

(2S)-2-hydroxy-N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]propanamide (PubChem CID 23817798) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is (2S)-2-hydroxy-N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]propanamide
• PubChem CID: 23817798
• Molecular Formula: C25H30N2O6
• Molecular Weight: 454.52 g/mol
• Exact Mass: 454.21
• IUPAC Name: (2S)-2-hydroxy-N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]propanamide
• SMILES: COc1ccc2c(c1)[C@@](O)([C@H](C)/C=C/CCO)C(=O)N2Cc1ccc(NC(=O)[C@H](C)O)cc1
• InChI: InChI=1S/C25H30N2O6/c1-16(6-4-5-13-28)25(32)21-14-20(33-3)11-12-22(21)27(24(25)31)15-18-7-9-19(10-8-18)26-23(30)17(2)29/h4,6-12,14,16-17,28-29,32H,5,13,15H2,1-3H3,(H,26,30)/b6-4+/t16-,17+,25+/m1/s1
• InChIKey: DNFAFMTVMTUIQS-SFNIXRTISA-N
• XLogP: 2.32
• TPSA: 119.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.52
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]propanamide?

The IUPAC name of (2S)-2-hydroxy-N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]propanamide (CID 23817798) is (2S)-2-hydroxy-N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]propanamide.

What is the SMILES notation for (2S)-2-hydroxy-N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]propanamide?

The canonical SMILES for (2S)-2-hydroxy-N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]propanamide is COc1ccc2c(c1)[C@@](O)([C@H](C)/C=C/CCO)C(=O)N2Cc1ccc(NC(=O)[C@H](C)O)cc1.

What is the InChIKey of (2S)-2-hydroxy-N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]propanamide?

The InChIKey is DNFAFMTVMTUIQS-SFNIXRTISA-N. The full InChI is InChI=1S/C25H30N2O6/c1-16(6-4-5-13-28)25(32)21-14-20(33-3)11-12-22(21)27(24(25)31)15-18-7-9-19(10-8-18)26-23(30)17(2)29/h4,6-12,14,16-17,28-29,32H,5,13,15H2,1-3H3,(H,26,30)/b6-4+/t16-,17+,25+/m1/s1.

What are the key properties of (2S)-2-hydroxy-N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]propanamide?

(2S)-2-hydroxy-N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]propanamide has a molecular weight of 454.52 g/mol, XLogP of 2.32, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]propanamide is sourced from PubChem (CID 23817798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).