1-[2-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]acetyl]-N-[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]piperidine-4-carboxamide

C34H41FN6O6S — CID 167471547

About 1-[2-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]acetyl]-N-[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]piperidine-4-carboxamide

1-[2-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]acetyl]-N-[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]piperidine-4-carboxamide (PubChem CID 167471547) has the molecular formula C34H41FN6O6S and a molecular weight of 680.80 g/mol. Its IUPAC name is 1-[2-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]acetyl]-N-[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]acetyl]-N-[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]piperidine-4-carboxamide
• PubChem CID: 167471547
• Molecular Formula: C34H41FN6O6S
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.28
• IUPAC Name: 1-[2-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]acetyl]-N-[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]piperidine-4-carboxamide
• SMILES: CN(Cc1c(C=O)cccc1NCC(=O)N1CCC(C(=O)Nc2cccc(CSN3CCC(=O)CC3)c2F)CC1)C1CCC(=O)NC1=O
• InChI: InChI=1S/C34H41FN6O6S/c1-39(29-8-9-30(44)38-34(29)47)19-26-23(20-42)4-2-6-27(26)36-18-31(45)40-14-10-22(11-15-40)33(46)37-28-7-3-5-24(32(28)35)21-48-41-16-12-25(43)13-17-41/h2-7,20,22,29,36H,8-19,21H2,1H3,(H,37,46)(H,38,44,47)
• InChIKey: CJVSMORCXCTHPQ-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 148.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.80
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]acetyl]-N-[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]acetyl]-N-[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]piperidine-4-carboxamide (CID 167471547) is 1-[2-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]acetyl]-N-[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]acetyl]-N-[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]acetyl]-N-[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]piperidine-4-carboxamide is CN(Cc1c(C=O)cccc1NCC(=O)N1CCC(C(=O)Nc2cccc(CSN3CCC(=O)CC3)c2F)CC1)C1CCC(=O)NC1=O.

What is the InChIKey of 1-[2-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]acetyl]-N-[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]piperidine-4-carboxamide?

The InChIKey is CJVSMORCXCTHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN6O6S/c1-39(29-8-9-30(44)38-34(29)47)19-26-23(20-42)4-2-6-27(26)36-18-31(45)40-14-10-22(11-15-40)33(46)37-28-7-3-5-24(32(28)35)21-48-41-16-12-25(43)13-17-41/h2-7,20,22,29,36H,8-19,21H2,1H3,(H,37,46)(H,38,44,47).

What are the key properties of 1-[2-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]acetyl]-N-[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]piperidine-4-carboxamide?

1-[2-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]acetyl]-N-[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]piperidine-4-carboxamide has a molecular weight of 680.80 g/mol, XLogP of 2.98, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]acetyl]-N-[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 167471547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).