(2R)-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide

C30H35N7O6 — CID 23846310

About (2R)-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide

(2R)-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 23846310) has the molecular formula C30H35N7O6 and a molecular weight of 589.65 g/mol. Its IUPAC name is (2R)-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 23846310
• Molecular Formula: C30H35N7O6
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.26
• IUPAC Name: (2R)-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: C[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)N(Cc2cccc(NC(=O)[C@H]3CCCN3)c2)c2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C30H35N7O6/c1-20(6-2-3-14-35-19-23(12-15-38)33-34-35)30(41)25-17-24(37(42)43)10-11-27(25)36(29(30)40)18-21-7-4-8-22(16-21)32-28(39)26-9-5-13-31-26/h2,4,6-8,10-11,16-17,19-20,26,31,38,41H,3,5,9,12-15,18H2,1H3,(H,32,39)/b6-2+/t20-,26+,30+/m0/s1
• InChIKey: CZKREPHPPUQGJG-YLGMIWBISA-N
• XLogP: 2.43
• TPSA: 175.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide (CID 23846310) is (2R)-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide is C[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)N(Cc2cccc(NC(=O)[C@H]3CCCN3)c2)c2ccc([N+](=O)[O-])cc21.

What is the InChIKey of (2R)-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is CZKREPHPPUQGJG-YLGMIWBISA-N. The full InChI is InChI=1S/C30H35N7O6/c1-20(6-2-3-14-35-19-23(12-15-38)33-34-35)30(41)25-17-24(37(42)43)10-11-27(25)36(29(30)40)18-21-7-4-8-22(16-21)32-28(39)26-9-5-13-31-26/h2,4,6-8,10-11,16-17,19-20,26,31,38,41H,3,5,9,12-15,18H2,1H3,(H,32,39)/b6-2+/t20-,26+,30+/m0/s1.

What are the key properties of (2R)-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?

(2R)-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 589.65 g/mol, XLogP of 2.43, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23846310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).