N-[4-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide

C38H39N3O6 — CID 23985822

About N-[4-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide

N-[4-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide (PubChem CID 23985822) has the molecular formula C38H39N3O6 and a molecular weight of 633.75 g/mol. Its IUPAC name is N-[4-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide
• PubChem CID: 23985822
• Molecular Formula: C38H39N3O6
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.28
• IUPAC Name: N-[4-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2ccc(CN3C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc4ccccc4)c4ccccc43)cc2)cc1
• InChI: InChI=1S/C38H39N3O6/c1-27(9-8-14-35(43)40(23-24-42)25-28-10-4-3-5-11-28)38(46)33-12-6-7-13-34(33)41(37(38)45)26-29-15-19-31(20-16-29)39-36(44)30-17-21-32(47-2)22-18-30/h3-13,15-22,27,42,46H,14,23-26H2,1-2H3,(H,39,44)/b9-8+/t27-,38+/m0/s1
• InChIKey: WDDMRFCDTTXMSB-KZXPPWDCSA-N
• XLogP: 5.29
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
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 N-[4-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide?

The IUPAC name of N-[4-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide (CID 23985822) is N-[4-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide.

What is the SMILES notation for N-[4-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide?

The canonical SMILES for N-[4-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(CN3C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc4ccccc4)c4ccccc43)cc2)cc1.

What is the InChIKey of N-[4-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide?

The InChIKey is WDDMRFCDTTXMSB-KZXPPWDCSA-N. The full InChI is InChI=1S/C38H39N3O6/c1-27(9-8-14-35(43)40(23-24-42)25-28-10-4-3-5-11-28)38(46)33-12-6-7-13-34(33)41(37(38)45)26-29-15-19-31(20-16-29)39-36(44)30-17-21-32(47-2)22-18-30/h3-13,15-22,27,42,46H,14,23-26H2,1-2H3,(H,39,44)/b9-8+/t27-,38+/m0/s1.

What are the key properties of N-[4-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide?

N-[4-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide has a molecular weight of 633.75 g/mol, XLogP of 5.29, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 23985822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).