[[2-[[(2S,11S)-2-[[(2S)-5-amino-1-[[(1S)-2-[9-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]non-8-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid

C57H59F2N10O12P — CID 167109225

About [[2-[[(2S,11S)-2-[[(2S)-5-amino-1-[[(1S)-2-[9-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]non-8-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S,11S)-2-[[(2S)-5-amino-1-[[(1S)-2-[9-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]non-8-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 167109225) has the molecular formula C57H59F2N10O12P and a molecular weight of 1145.13 g/mol. Its IUPAC name is [[2-[[(2S,11S)-2-[[(2S)-5-amino-1-[[(1S)-2-[9-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]non-8-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(2S,11S)-2-[[(2S)-5-amino-1-[[(1S)-2-[9-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]non-8-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 167109225
• Molecular Formula: C57H59F2N10O12P
• Molecular Weight: 1145.13 g/mol
• Exact Mass: 1144.40
• IUPAC Name: [[2-[[(2S,11S)-2-[[(2S)-5-amino-1-[[(1S)-2-[9-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]non-8-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid
• SMILES: NC(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ncc2[nH]1)CC3)C(=O)N[C@H](C(=O)NCCCCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1ccccc1
• InChI: InChI=1S/C57H59F2N10O12P/c58-57(59,82(79,80)81)45-29-36-27-41(63-42(36)30-62-45)51(73)65-40-21-20-34-17-11-18-35-28-44(69(49(34)35)56(40)78)53(75)64-39(22-24-46(60)70)50(72)67-48(33-14-8-6-9-15-33)54(76)61-26-10-5-3-1-2-4-7-13-32-16-12-19-37-38(32)31-68(55(37)77)43-23-25-47(71)66-52(43)74/h6,8-9,11-12,14-19,27,29-30,39-40,43-44,48,63H,1-5,10,20-26,28,31H2,(H2,60,70)(H,61,76)(H,64,75)(H,65,73)(H,67,72)(H,66,71,74)(H2,79,80,81)/t39-,40-,43?,44-,48-/m0/s1
• InChIKey: ZCOURAFJSKAYOY-NLVGWUMZSA-N
• XLogP: 3.67
• TPSA: 332.49 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.13
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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-[[(2S)-5-amino-1-[[(1S)-2-[9-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]non-8-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(2S,11S)-2-[[(2S)-5-amino-1-[[(1S)-2-[9-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]non-8-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid (CID 167109225) is [[2-[[(2S,11S)-2-[[(2S)-5-amino-1-[[(1S)-2-[9-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]non-8-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(2S,11S)-2-[[(2S)-5-amino-1-[[(1S)-2-[9-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]non-8-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(2S,11S)-2-[[(2S)-5-amino-1-[[(1S)-2-[9-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]non-8-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid is NC(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ncc2[nH]1)CC3)C(=O)N[C@H](C(=O)NCCCCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1ccccc1.

What is the InChIKey of [[2-[[(2S,11S)-2-[[(2S)-5-amino-1-[[(1S)-2-[9-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]non-8-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is ZCOURAFJSKAYOY-NLVGWUMZSA-N. The full InChI is InChI=1S/C57H59F2N10O12P/c58-57(59,82(79,80)81)45-29-36-27-41(63-42(36)30-62-45)51(73)65-40-21-20-34-17-11-18-35-28-44(69(49(34)35)56(40)78)53(75)64-39(22-24-46(60)70)50(72)67-48(33-14-8-6-9-15-33)54(76)61-26-10-5-3-1-2-4-7-13-32-16-12-19-37-38(32)31-68(55(37)77)43-23-25-47(71)66-52(43)74/h6,8-9,11-12,14-19,27,29-30,39-40,43-44,48,63H,1-5,10,20-26,28,31H2,(H2,60,70)(H,61,76)(H,64,75)(H,65,73)(H,67,72)(H,66,71,74)(H2,79,80,81)/t39-,40-,43?,44-,48-/m0/s1.

What are the key properties of [[2-[[(2S,11S)-2-[[(2S)-5-amino-1-[[(1S)-2-[9-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]non-8-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(2S,11S)-2-[[(2S)-5-amino-1-[[(1S)-2-[9-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]non-8-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 1145.13 g/mol, XLogP of 3.67, 21 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(2S,11S)-2-[[(2S)-5-amino-1-[[(1S)-2-[9-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]non-8-ynylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 167109225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).