(2S)-N-[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-formamidopentanediamide

C37H40F2N6O7 — CID 170277252

About (2S)-N-[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-formamidopentanediamide

(2S)-N-[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-formamidopentanediamide (PubChem CID 170277252) has the molecular formula C37H40F2N6O7 and a molecular weight of 718.76 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-formamidopentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-formamidopentanediamide
• PubChem CID: 170277252
• Molecular Formula: C37H40F2N6O7
• Molecular Weight: 718.76 g/mol
• Exact Mass: 718.29
• IUPAC Name: (2S)-N-[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-formamidopentanediamide
• SMILES: NC(=O)CC[C@H](NC=O)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N1CCC(CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C37H40F2N6O7/c38-27-9-8-23(18-28(27)39)19-30(42-34(49)29(41-21-46)10-12-32(40)47)37(52)44-16-14-22(15-17-44)4-1-2-5-24-6-3-7-25-26(24)20-45(36(25)51)31-11-13-33(48)43-35(31)50/h3,6-9,18,21-22,29-31H,1,4,10-17,19-20H2,(H2,40,47)(H,41,46)(H,42,49)(H,43,48,50)/t29-,30-,31?/m0/s1
• InChIKey: DXKIDFNBBOPXKF-XPZBDPFPSA-N
• XLogP: 1.20
• TPSA: 188.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.76
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-formamidopentanediamide?

The IUPAC name of (2S)-N-[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-formamidopentanediamide (CID 170277252) is (2S)-N-[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-formamidopentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-formamidopentanediamide?

The canonical SMILES for (2S)-N-[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-formamidopentanediamide is NC(=O)CC[C@H](NC=O)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N1CCC(CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of (2S)-N-[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-formamidopentanediamide?

The InChIKey is DXKIDFNBBOPXKF-XPZBDPFPSA-N. The full InChI is InChI=1S/C37H40F2N6O7/c38-27-9-8-23(18-28(27)39)19-30(42-34(49)29(41-21-46)10-12-32(40)47)37(52)44-16-14-22(15-17-44)4-1-2-5-24-6-3-7-25-26(24)20-45(36(25)51)31-11-13-33(48)43-35(31)50/h3,6-9,18,21-22,29-31H,1,4,10-17,19-20H2,(H2,40,47)(H,41,46)(H,42,49)(H,43,48,50)/t29-,30-,31?/m0/s1.

What are the key properties of (2S)-N-[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-formamidopentanediamide?

(2S)-N-[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-formamidopentanediamide has a molecular weight of 718.76 g/mol, XLogP of 1.20, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-formamidopentanediamide is sourced from PubChem (CID 170277252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).