3-amino-N-[(3S)-1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide

C32H36FN7O7 — CID 175199942

About 3-amino-N-[(3S)-1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide

3-amino-N-[(3S)-1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide (PubChem CID 175199942) has the molecular formula C32H36FN7O7 and a molecular weight of 649.68 g/mol. Its IUPAC name is 3-amino-N-[(3S)-1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide.

Molecular Properties

• Compound Name: 3-amino-N-[(3S)-1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide
• PubChem CID: 175199942
• Molecular Formula: C32H36FN7O7
• Molecular Weight: 649.68 g/mol
• Exact Mass: 649.27
• IUPAC Name: 3-amino-N-[(3S)-1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide
• SMILES: COc1cc(N)c(F)c(C(=O)N[C@H]2CCN(C(=O)CCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)c1
• InChI: InChI=1S/C32H36FN7O7/c1-47-20-15-23(28(33)24(34)16-20)29(43)35-18-6-9-39(17-18)27(42)7-8-37-10-12-38(13-11-37)19-2-3-21-22(14-19)32(46)40(31(21)45)25-4-5-26(41)36-30(25)44/h2-3,14-16,18,25H,4-13,17,34H2,1H3,(H,35,43)(H,36,41,44)/t18-,25?/m0/s1
• InChIKey: DQHYIHCCMFACES-CPFIQGLUSA-N
• XLogP: 0.36
• TPSA: 174.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.68
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3S)-1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide?

The IUPAC name of 3-amino-N-[(3S)-1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide (CID 175199942) is 3-amino-N-[(3S)-1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide.

What is the SMILES notation for 3-amino-N-[(3S)-1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide?

The canonical SMILES for 3-amino-N-[(3S)-1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide is COc1cc(N)c(F)c(C(=O)N[C@H]2CCN(C(=O)CCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)c1.

What is the InChIKey of 3-amino-N-[(3S)-1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide?

The InChIKey is DQHYIHCCMFACES-CPFIQGLUSA-N. The full InChI is InChI=1S/C32H36FN7O7/c1-47-20-15-23(28(33)24(34)16-20)29(43)35-18-6-9-39(17-18)27(42)7-8-37-10-12-38(13-11-37)19-2-3-21-22(14-19)32(46)40(31(21)45)25-4-5-26(41)36-30(25)44/h2-3,14-16,18,25H,4-13,17,34H2,1H3,(H,35,43)(H,36,41,44)/t18-,25?/m0/s1.

What are the key properties of 3-amino-N-[(3S)-1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide?

3-amino-N-[(3S)-1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide has a molecular weight of 649.68 g/mol, XLogP of 0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(3S)-1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]propanoyl]pyrrolidin-3-yl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 175199942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).