N-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]-2-methyl-4-(1-propan-2-yltetrazol-5-yl)pentan-2-yl]prop-2-enamide

C29H38N8O5 — CID 167854623

About N-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]-2-methyl-4-(1-propan-2-yltetrazol-5-yl)pentan-2-yl]prop-2-enamide

N-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]-2-methyl-4-(1-propan-2-yltetrazol-5-yl)pentan-2-yl]prop-2-enamide (PubChem CID 167854623) has the molecular formula C29H38N8O5 and a molecular weight of 578.67 g/mol. Its IUPAC name is N-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]-2-methyl-4-(1-propan-2-yltetrazol-5-yl)pentan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]-2-methyl-4-(1-propan-2-yltetrazol-5-yl)pentan-2-yl]prop-2-enamide
• PubChem CID: 167854623
• Molecular Formula: C29H38N8O5
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.30
• IUPAC Name: N-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]-2-methyl-4-(1-propan-2-yltetrazol-5-yl)pentan-2-yl]prop-2-enamide
• SMILES: C=CC(=O)NC(C)(C)CC(C)(NCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)c1nnnn1C(C)C
• InChI: InChI=1S/C29H38N8O5/c1-7-22(38)32-28(4,5)16-29(6,27-33-34-35-37(27)17(2)3)30-14-8-9-18-10-11-19-20(15-18)26(42)36(25(19)41)21-12-13-23(39)31-24(21)40/h7,10-11,15,17,21,30H,1,8-9,12-14,16H2,2-6H3,(H,32,38)(H,31,39,40)
• InChIKey: RNZIPJLZBNZRBD-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 168.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]-2-methyl-4-(1-propan-2-yltetrazol-5-yl)pentan-2-yl]prop-2-enamide?

The IUPAC name of N-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]-2-methyl-4-(1-propan-2-yltetrazol-5-yl)pentan-2-yl]prop-2-enamide (CID 167854623) is N-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]-2-methyl-4-(1-propan-2-yltetrazol-5-yl)pentan-2-yl]prop-2-enamide.

What is the SMILES notation for N-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]-2-methyl-4-(1-propan-2-yltetrazol-5-yl)pentan-2-yl]prop-2-enamide?

The canonical SMILES for N-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]-2-methyl-4-(1-propan-2-yltetrazol-5-yl)pentan-2-yl]prop-2-enamide is C=CC(=O)NC(C)(C)CC(C)(NCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)c1nnnn1C(C)C.

What is the InChIKey of N-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]-2-methyl-4-(1-propan-2-yltetrazol-5-yl)pentan-2-yl]prop-2-enamide?

The InChIKey is RNZIPJLZBNZRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O5/c1-7-22(38)32-28(4,5)16-29(6,27-33-34-35-37(27)17(2)3)30-14-8-9-18-10-11-19-20(15-18)26(42)36(25(19)41)21-12-13-23(39)31-24(21)40/h7,10-11,15,17,21,30H,1,8-9,12-14,16H2,2-6H3,(H,32,38)(H,31,39,40).

What are the key properties of N-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]-2-methyl-4-(1-propan-2-yltetrazol-5-yl)pentan-2-yl]prop-2-enamide?

N-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]-2-methyl-4-(1-propan-2-yltetrazol-5-yl)pentan-2-yl]prop-2-enamide has a molecular weight of 578.67 g/mol, XLogP of 1.56, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propylamino]-2-methyl-4-(1-propan-2-yltetrazol-5-yl)pentan-2-yl]prop-2-enamide is sourced from PubChem (CID 167854623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).