(E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-1-[[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]methyl]-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide

C33H36ClN3O6 — CID 23930263

About (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-1-[[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]methyl]-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide

(E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-1-[[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]methyl]-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide (PubChem CID 23930263) has the molecular formula C33H36ClN3O6 and a molecular weight of 606.12 g/mol. Its IUPAC name is (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-1-[[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]methyl]-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide.

Molecular Properties

• Compound Name: (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-1-[[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]methyl]-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
• PubChem CID: 23930263
• Molecular Formula: C33H36ClN3O6
• Molecular Weight: 606.12 g/mol
• Exact Mass: 605.23
• IUPAC Name: (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-1-[[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]methyl]-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
• SMILES: C[C@H](O)C(=O)Nc1ccc(CN2C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N(CCO)Cc3ccccc3)c3cc(Cl)ccc32)cc1
• InChI: InChI=1S/C33H36ClN3O6/c1-22(7-6-10-30(40)36(17-18-38)20-24-8-4-3-5-9-24)33(43)28-19-26(34)13-16-29(28)37(32(33)42)21-25-11-14-27(15-12-25)35-31(41)23(2)39/h3-9,11-16,19,22-23,38-39,43H,10,17-18,20-21H2,1-2H3,(H,35,41)/b7-6+/t22-,23+,33+/m1/s1
• InChIKey: LMUHXYVKQNDTLV-XJZIGNDASA-N
• XLogP: 4.00
• TPSA: 130.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.12
LogP ≤ 5	4.00
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 (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-1-[[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]methyl]-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?

The IUPAC name of (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-1-[[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]methyl]-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide (CID 23930263) is (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-1-[[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]methyl]-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide.

What is the SMILES notation for (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-1-[[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]methyl]-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?

The canonical SMILES for (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-1-[[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]methyl]-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide is C[C@H](O)C(=O)Nc1ccc(CN2C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N(CCO)Cc3ccccc3)c3cc(Cl)ccc32)cc1.

What is the InChIKey of (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-1-[[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]methyl]-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?

The InChIKey is LMUHXYVKQNDTLV-XJZIGNDASA-N. The full InChI is InChI=1S/C33H36ClN3O6/c1-22(7-6-10-30(40)36(17-18-38)20-24-8-4-3-5-9-24)33(43)28-19-26(34)13-16-29(28)37(32(33)42)21-25-11-14-27(15-12-25)35-31(41)23(2)39/h3-9,11-16,19,22-23,38-39,43H,10,17-18,20-21H2,1-2H3,(H,35,41)/b7-6+/t22-,23+,33+/m1/s1.

What are the key properties of (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-1-[[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]methyl]-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?

(E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-1-[[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]methyl]-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide has a molecular weight of 606.12 g/mol, XLogP of 4.00, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-1-[[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]methyl]-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide is sourced from PubChem (CID 23930263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).