(2S)-1-[5-[4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carbonyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid

C33H33F3N6O6 — CID 68708654

About (2S)-1-[5-[4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carbonyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-[4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carbonyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 68708654) has the molecular formula C33H33F3N6O6 and a molecular weight of 666.66 g/mol. Its IUPAC name is (2S)-1-[5-[4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carbonyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[5-[4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carbonyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 68708654
• Molecular Formula: C33H33F3N6O6
• Molecular Weight: 666.66 g/mol
• Exact Mass: 666.24
• IUPAC Name: (2S)-1-[5-[4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carbonyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1CCCN1c1ccc(C(=O)N2CCN(CC(O)(c3cn(Cc4ccccc4)c4cc([N+](=O)[O-])ccc34)C(F)(F)F)CC2)cn1
• InChI: InChI=1S/C33H33F3N6O6/c34-33(35,36)32(46,26-20-40(19-22-5-2-1-3-6-22)28-17-24(42(47)48)9-10-25(26)28)21-38-13-15-39(16-14-38)30(43)23-8-11-29(37-18-23)41-12-4-7-27(41)31(44)45/h1-3,5-6,8-11,17-18,20,27,46H,4,7,12-16,19,21H2,(H,44,45)/t27-,32?/m0/s1
• InChIKey: BVHVSOJZBBWVSO-BSXJZHEVSA-N
• XLogP: 4.25
• TPSA: 145.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.66
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 (2S)-1-[5-[4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carbonyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[5-[4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carbonyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 68708654) is (2S)-1-[5-[4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carbonyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[5-[4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carbonyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[5-[4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carbonyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1c1ccc(C(=O)N2CCN(CC(O)(c3cn(Cc4ccccc4)c4cc([N+](=O)[O-])ccc34)C(F)(F)F)CC2)cn1.

What is the InChIKey of (2S)-1-[5-[4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carbonyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?

The InChIKey is BVHVSOJZBBWVSO-BSXJZHEVSA-N. The full InChI is InChI=1S/C33H33F3N6O6/c34-33(35,36)32(46,26-20-40(19-22-5-2-1-3-6-22)28-17-24(42(47)48)9-10-25(26)28)21-38-13-15-39(16-14-38)30(43)23-8-11-29(37-18-23)41-12-4-7-27(41)31(44)45/h1-3,5-6,8-11,17-18,20,27,46H,4,7,12-16,19,21H2,(H,44,45)/t27-,32?/m0/s1.

What are the key properties of (2S)-1-[5-[4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carbonyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[5-[4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carbonyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 666.66 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[5-[4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carbonyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68708654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).