(2R)-N-[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-1-methyl-2-oxoindol-5-yl]pyrrolidine-2-carboxamide

C29H36N4O5 — CID 23846195

About (2R)-N-[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-1-methyl-2-oxoindol-5-yl]pyrrolidine-2-carboxamide

(2R)-N-[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-1-methyl-2-oxoindol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 23846195) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is (2R)-N-[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-1-methyl-2-oxoindol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-1-methyl-2-oxoindol-5-yl]pyrrolidine-2-carboxamide
• PubChem CID: 23846195
• Molecular Formula: C29H36N4O5
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.27
• IUPAC Name: (2R)-N-[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-1-methyl-2-oxoindol-5-yl]pyrrolidine-2-carboxamide
• SMILES: C[C@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@@]1(O)C(=O)N(C)c2ccc(NC(=O)[C@H]3CCCN3)cc21
• InChI: InChI=1S/C29H36N4O5/c1-20(8-6-12-26(35)33(16-17-34)19-21-9-4-3-5-10-21)29(38)23-18-22(13-14-25(23)32(2)28(29)37)31-27(36)24-11-7-15-30-24/h3-6,8-10,13-14,18,20,24,30,34,38H,7,11-12,15-17,19H2,1-2H3,(H,31,36)/b8-6+/t20-,24-,29+/m1/s1
• InChIKey: YITZAEOKRQMARY-HCRBERQESA-N
• XLogP: 2.14
• TPSA: 122.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	2.14
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 (2R)-N-[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-1-methyl-2-oxoindol-5-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-1-methyl-2-oxoindol-5-yl]pyrrolidine-2-carboxamide (CID 23846195) is (2R)-N-[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-1-methyl-2-oxoindol-5-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-1-methyl-2-oxoindol-5-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-1-methyl-2-oxoindol-5-yl]pyrrolidine-2-carboxamide is C[C@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@@]1(O)C(=O)N(C)c2ccc(NC(=O)[C@H]3CCCN3)cc21.

What is the InChIKey of (2R)-N-[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-1-methyl-2-oxoindol-5-yl]pyrrolidine-2-carboxamide?

The InChIKey is YITZAEOKRQMARY-HCRBERQESA-N. The full InChI is InChI=1S/C29H36N4O5/c1-20(8-6-12-26(35)33(16-17-34)19-21-9-4-3-5-10-21)29(38)23-18-22(13-14-25(23)32(2)28(29)37)31-27(36)24-11-7-15-30-24/h3-6,8-10,13-14,18,20,24,30,34,38H,7,11-12,15-17,19H2,1-2H3,(H,31,36)/b8-6+/t20-,24-,29+/m1/s1.

What are the key properties of (2R)-N-[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-1-methyl-2-oxoindol-5-yl]pyrrolidine-2-carboxamide?

(2R)-N-[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-1-methyl-2-oxoindol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 520.63 g/mol, XLogP of 2.14, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-1-methyl-2-oxoindol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23846195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).