[[2-[[(2S,11S)-2-[[(2S)-1-(benzhydrylamino)-3-(carbamoylamino)-1-oxopropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-7-[10-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]dec-9-ynylcarbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C64H64F2N9O12PS — CID 167109248

About [[2-[[(2S,11S)-2-[[(2S)-1-(benzhydrylamino)-3-(carbamoylamino)-1-oxopropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-7-[10-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]dec-9-ynylcarbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S,11S)-2-[[(2S)-1-(benzhydrylamino)-3-(carbamoylamino)-1-oxopropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-7-[10-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]dec-9-ynylcarbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 167109248) has the molecular formula C64H64F2N9O12PS and a molecular weight of 1252.30 g/mol. Its IUPAC name is [[2-[[(2S,11S)-2-[[(2S)-1-(benzhydrylamino)-3-(carbamoylamino)-1-oxopropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-7-[10-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]dec-9-ynylcarbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(2S,11S)-2-[[(2S)-1-(benzhydrylamino)-3-(carbamoylamino)-1-oxopropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-7-[10-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]dec-9-ynylcarbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 167109248
• Molecular Formula: C64H64F2N9O12PS
• Molecular Weight: 1252.30 g/mol
• Exact Mass: 1251.41
• IUPAC Name: [[2-[[(2S,11S)-2-[[(2S)-1-(benzhydrylamino)-3-(carbamoylamino)-1-oxopropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-7-[10-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]dec-9-ynylcarbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: NC(=O)NC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)cc(C(=O)NCCCCCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c2s1)CC3)C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C64H64F2N9O12PS/c65-64(66,88(85,86)87)43-31-42-33-51(89-55(42)45(34-43)56(77)68-30-14-6-4-2-1-3-5-9-17-37-22-16-25-44-46(37)36-74(61(44)82)49-28-29-52(76)72-58(49)79)60(81)70-47-27-26-40-23-15-24-41-32-50(75(54(40)41)62(47)83)59(80)71-48(35-69-63(67)84)57(78)73-53(38-18-10-7-11-19-38)39-20-12-8-13-21-39/h7-8,10-13,15-16,18-25,31,33-34,47-50,53H,1-6,14,26-30,32,35-36H2,(H,68,77)(H,70,81)(H,71,80)(H,73,78)(H3,67,69,84)(H,72,76,79)(H2,85,86,87)/t47-,48-,49?,50-/m0/s1
• InChIKey: YVYKMXIBWUCACM-FULXTODJSA-N
• XLogP: 6.46
• TPSA: 315.84 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1252.30
LogP ≤ 5	6.46
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)-1-(benzhydrylamino)-3-(carbamoylamino)-1-oxopropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-7-[10-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]dec-9-ynylcarbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(2S,11S)-2-[[(2S)-1-(benzhydrylamino)-3-(carbamoylamino)-1-oxopropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-7-[10-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]dec-9-ynylcarbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 167109248) is [[2-[[(2S,11S)-2-[[(2S)-1-(benzhydrylamino)-3-(carbamoylamino)-1-oxopropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-7-[10-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]dec-9-ynylcarbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(2S,11S)-2-[[(2S)-1-(benzhydrylamino)-3-(carbamoylamino)-1-oxopropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-7-[10-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]dec-9-ynylcarbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(2S,11S)-2-[[(2S)-1-(benzhydrylamino)-3-(carbamoylamino)-1-oxopropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-7-[10-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]dec-9-ynylcarbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is NC(=O)NC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)cc(C(=O)NCCCCCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c2s1)CC3)C(=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of [[2-[[(2S,11S)-2-[[(2S)-1-(benzhydrylamino)-3-(carbamoylamino)-1-oxopropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-7-[10-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]dec-9-ynylcarbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is YVYKMXIBWUCACM-FULXTODJSA-N. The full InChI is InChI=1S/C64H64F2N9O12PS/c65-64(66,88(85,86)87)43-31-42-33-51(89-55(42)45(34-43)56(77)68-30-14-6-4-2-1-3-5-9-17-37-22-16-25-44-46(37)36-74(61(44)82)49-28-29-52(76)72-58(49)79)60(81)70-47-27-26-40-23-15-24-41-32-50(75(54(40)41)62(47)83)59(80)71-48(35-69-63(67)84)57(78)73-53(38-18-10-7-11-19-38)39-20-12-8-13-21-39/h7-8,10-13,15-16,18-25,31,33-34,47-50,53H,1-6,14,26-30,32,35-36H2,(H,68,77)(H,70,81)(H,71,80)(H,73,78)(H3,67,69,84)(H,72,76,79)(H2,85,86,87)/t47-,48-,49?,50-/m0/s1.

What are the key properties of [[2-[[(2S,11S)-2-[[(2S)-1-(benzhydrylamino)-3-(carbamoylamino)-1-oxopropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-7-[10-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]dec-9-ynylcarbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(2S,11S)-2-[[(2S)-1-(benzhydrylamino)-3-(carbamoylamino)-1-oxopropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-7-[10-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]dec-9-ynylcarbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 1252.30 g/mol, XLogP of 6.46, 22 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)-1-(benzhydrylamino)-3-(carbamoylamino)-1-oxopropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-7-[10-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]dec-9-ynylcarbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 167109248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).