N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-[(4-methoxybenzoyl)amino]-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide

C42H44N4O8 — CID 23759841

About N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-[(4-methoxybenzoyl)amino]-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide

N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-[(4-methoxybenzoyl)amino]-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide (PubChem CID 23759841) has the molecular formula C42H44N4O8 and a molecular weight of 732.83 g/mol. Its IUPAC name is N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-[(4-methoxybenzoyl)amino]-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-[(4-methoxybenzoyl)amino]-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide
• PubChem CID: 23759841
• Molecular Formula: C42H44N4O8
• Molecular Weight: 732.83 g/mol
• Exact Mass: 732.32
• IUPAC Name: N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-[(4-methoxybenzoyl)amino]-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2ccc(CN3C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N4CCC[C@H]4CO)c4cc(NC(=O)c5ccc(OC)cc5)ccc43)cc2)cc1
• InChI: InChI=1S/C42H44N4O8/c1-27(6-4-8-38(48)45-23-5-7-33(45)26-47)42(52)36-24-32(44-40(50)30-13-20-35(54-3)21-14-30)17-22-37(36)46(41(42)51)25-28-9-15-31(16-10-28)43-39(49)29-11-18-34(53-2)19-12-29/h4,6,9-22,24,27,33,47,52H,5,7-8,23,25-26H2,1-3H3,(H,43,49)(H,44,50)/b6-4+/t27-,33+,42+/m1/s1
• InChIKey: RBJIQBUPVSBUCD-UVEVUGKWSA-N
• XLogP: 5.51
• TPSA: 157.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.83
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-[(4-methoxybenzoyl)amino]-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide?

The IUPAC name of N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-[(4-methoxybenzoyl)amino]-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide (CID 23759841) is N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-[(4-methoxybenzoyl)amino]-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide.

What is the SMILES notation for N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-[(4-methoxybenzoyl)amino]-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide?

The canonical SMILES for N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-[(4-methoxybenzoyl)amino]-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(CN3C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N4CCC[C@H]4CO)c4cc(NC(=O)c5ccc(OC)cc5)ccc43)cc2)cc1.

What is the InChIKey of N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-[(4-methoxybenzoyl)amino]-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide?

The InChIKey is RBJIQBUPVSBUCD-UVEVUGKWSA-N. The full InChI is InChI=1S/C42H44N4O8/c1-27(6-4-8-38(48)45-23-5-7-33(45)26-47)42(52)36-24-32(44-40(50)30-13-20-35(54-3)21-14-30)17-22-37(36)46(41(42)51)25-28-9-15-31(16-10-28)43-39(49)29-11-18-34(53-2)19-12-29/h4,6,9-22,24,27,33,47,52H,5,7-8,23,25-26H2,1-3H3,(H,43,49)(H,44,50)/b6-4+/t27-,33+,42+/m1/s1.

What are the key properties of N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-[(4-methoxybenzoyl)amino]-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide?

N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-[(4-methoxybenzoyl)amino]-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide has a molecular weight of 732.83 g/mol, XLogP of 5.51, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-[(4-methoxybenzoyl)amino]-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 23759841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).