[[2-[[(2S,11S)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid

C49H50F2N7O11P — CID 167109246

About [[2-[[(2S,11S)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S,11S)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 167109246) has the molecular formula C49H50F2N7O11P and a molecular weight of 981.95 g/mol. Its IUPAC name is [[2-[[(2S,11S)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(2S,11S)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 167109246
• Molecular Formula: C49H50F2N7O11P
• Molecular Weight: 981.95 g/mol
• Exact Mass: 981.33
• IUPAC Name: [[2-[[(2S,11S)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid
• SMILES: C[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2n1C(=O)CCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)CC3
• InChI: InChI=1S/C49H50F2N7O11P/c1-27(15-21-40(52)59)53-45(63)39-24-30-12-7-11-29-16-18-35(48(66)58(39)43(29)30)54-46(64)38-25-31-23-32(49(50,51)70(67,68)69)17-19-36(31)57(38)42(61)14-6-4-2-3-5-9-28-10-8-13-33-34(28)26-56(47(33)65)37-20-22-41(60)55-44(37)62/h7-8,10-13,17,19,23,25,27,35,37,39H,2-4,6,14-16,18,20-22,24,26H2,1H3,(H2,52,59)(H,53,63)(H,54,64)(H,55,60,62)(H2,67,68,69)/t27-,35+,37?,39+/m1/s1
• InChIKey: KTERGIWVQBYRRL-SOSZCFFISA-N
• XLogP: 4.04
• TPSA: 267.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.95
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 [[2-[[(2S,11S)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(2S,11S)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid (CID 167109246) is [[2-[[(2S,11S)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(2S,11S)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(2S,11S)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid is C[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2n1C(=O)CCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)CC3.

What is the InChIKey of [[2-[[(2S,11S)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is KTERGIWVQBYRRL-SOSZCFFISA-N. The full InChI is InChI=1S/C49H50F2N7O11P/c1-27(15-21-40(52)59)53-45(63)39-24-30-12-7-11-29-16-18-35(48(66)58(39)43(29)30)54-46(64)38-25-31-23-32(49(50,51)70(67,68)69)17-19-36(31)57(38)42(61)14-6-4-2-3-5-9-28-10-8-13-33-34(28)26-56(47(33)65)37-20-22-41(60)55-44(37)62/h7-8,10-13,17,19,23,25,27,35,37,39H,2-4,6,14-16,18,20-22,24,26H2,1H3,(H2,52,59)(H,53,63)(H,54,64)(H,55,60,62)(H2,67,68,69)/t27-,35+,37?,39+/m1/s1.

What are the key properties of [[2-[[(2S,11S)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(2S,11S)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 981.95 g/mol, XLogP of 4.04, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(2S,11S)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 167109246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).