(2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpiperidine-2-carboxamide

C33H38N4O5 — CID 163650264

About (2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpiperidine-2-carboxamide

(2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpiperidine-2-carboxamide (PubChem CID 163650264) has the molecular formula C33H38N4O5 and a molecular weight of 570.69 g/mol. Its IUPAC name is (2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpiperidine-2-carboxamide
• PubChem CID: 163650264
• Molecular Formula: C33H38N4O5
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.28
• IUPAC Name: (2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpiperidine-2-carboxamide
• SMILES: CC1(C)CCN(C(=O)c2cc3ccccc3[nH]2)[C@H](C(=O)NC(C[C@@H]2CCCC2=O)C(=O)C(=O)NCc2ccccc2)C1
• InChI: InChI=1S/C33H38N4O5/c1-33(2)15-16-37(32(42)26-17-22-11-6-7-13-24(22)35-26)27(19-33)30(40)36-25(18-23-12-8-14-28(23)38)29(39)31(41)34-20-21-9-4-3-5-10-21/h3-7,9-11,13,17,23,25,27,35H,8,12,14-16,18-20H2,1-2H3,(H,34,41)(H,36,40)/t23-,25?,27-/m0/s1
• InChIKey: QLOFWYWQJUCYSG-TUHPKIPDSA-N
• XLogP: 3.93
• TPSA: 128.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpiperidine-2-carboxamide?

The IUPAC name of (2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpiperidine-2-carboxamide (CID 163650264) is (2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpiperidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpiperidine-2-carboxamide?

The canonical SMILES for (2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpiperidine-2-carboxamide is CC1(C)CCN(C(=O)c2cc3ccccc3[nH]2)[C@H](C(=O)NC(C[C@@H]2CCCC2=O)C(=O)C(=O)NCc2ccccc2)C1.

What is the InChIKey of (2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpiperidine-2-carboxamide?

The InChIKey is QLOFWYWQJUCYSG-TUHPKIPDSA-N. The full InChI is InChI=1S/C33H38N4O5/c1-33(2)15-16-37(32(42)26-17-22-11-6-7-13-24(22)35-26)27(19-33)30(40)36-25(18-23-12-8-14-28(23)38)29(39)31(41)34-20-21-9-4-3-5-10-21/h3-7,9-11,13,17,23,25,27,35H,8,12,14-16,18-20H2,1-2H3,(H,34,41)(H,36,40)/t23-,25?,27-/m0/s1.

What are the key properties of (2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpiperidine-2-carboxamide?

(2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpiperidine-2-carboxamide has a molecular weight of 570.69 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4,4-dimethylpiperidine-2-carboxamide is sourced from PubChem (CID 163650264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).