N-acetyl-2-[amino(1H-indol-3-yl)methyl]-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-trimethylphenyl)methyl]butanamide

C35H47N5O3 — CID 22437322

About N-acetyl-2-[amino(1H-indol-3-yl)methyl]-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-trimethylphenyl)methyl]butanamide

N-acetyl-2-[amino(1H-indol-3-yl)methyl]-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-trimethylphenyl)methyl]butanamide (PubChem CID 22437322) has the molecular formula C35H47N5O3 and a molecular weight of 585.79 g/mol. Its IUPAC name is N-acetyl-2-[amino(1H-indol-3-yl)methyl]-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-trimethylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-acetyl-2-[amino(1H-indol-3-yl)methyl]-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-trimethylphenyl)methyl]butanamide
• PubChem CID: 22437322
• Molecular Formula: C35H47N5O3
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.37
• IUPAC Name: N-acetyl-2-[amino(1H-indol-3-yl)methyl]-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-trimethylphenyl)methyl]butanamide
• SMILES: CC(=O)N(Cc1cc(C)c(C)c(C)c1)C(=O)C(C(C)=O)(C(N)c1c[nH]c2ccccc12)N1CCC(N2CCCCC2)CC1
• InChI: InChI=1S/C35H47N5O3/c1-23-19-28(20-24(2)25(23)3)22-40(27(5)42)34(43)35(26(4)41,33(36)31-21-37-32-12-8-7-11-30(31)32)39-17-13-29(14-18-39)38-15-9-6-10-16-38/h7-8,11-12,19-21,29,33,37H,6,9-10,13-18,22,36H2,1-5H3
• InChIKey: DJEUXPGORJSHFE-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 102.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-acetyl-2-[amino(1H-indol-3-yl)methyl]-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-trimethylphenyl)methyl]butanamide?

The IUPAC name of N-acetyl-2-[amino(1H-indol-3-yl)methyl]-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-trimethylphenyl)methyl]butanamide (CID 22437322) is N-acetyl-2-[amino(1H-indol-3-yl)methyl]-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-trimethylphenyl)methyl]butanamide.

What is the SMILES notation for N-acetyl-2-[amino(1H-indol-3-yl)methyl]-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-trimethylphenyl)methyl]butanamide?

The canonical SMILES for N-acetyl-2-[amino(1H-indol-3-yl)methyl]-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-trimethylphenyl)methyl]butanamide is CC(=O)N(Cc1cc(C)c(C)c(C)c1)C(=O)C(C(C)=O)(C(N)c1c[nH]c2ccccc12)N1CCC(N2CCCCC2)CC1.

What is the InChIKey of N-acetyl-2-[amino(1H-indol-3-yl)methyl]-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-trimethylphenyl)methyl]butanamide?

The InChIKey is DJEUXPGORJSHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O3/c1-23-19-28(20-24(2)25(23)3)22-40(27(5)42)34(43)35(26(4)41,33(36)31-21-37-32-12-8-7-11-30(31)32)39-17-13-29(14-18-39)38-15-9-6-10-16-38/h7-8,11-12,19-21,29,33,37H,6,9-10,13-18,22,36H2,1-5H3.

What are the key properties of N-acetyl-2-[amino(1H-indol-3-yl)methyl]-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-trimethylphenyl)methyl]butanamide?

N-acetyl-2-[amino(1H-indol-3-yl)methyl]-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-trimethylphenyl)methyl]butanamide has a molecular weight of 585.79 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-acetyl-2-[amino(1H-indol-3-yl)methyl]-3-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)-N-[(3,4,5-trimethylphenyl)methyl]butanamide is sourced from PubChem (CID 22437322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).