[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]-1-benzothiophene-5-carbonyl]phosphonic acid

C58H59N8O13PS — CID 155180442

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]-1-benzothiophene-5-carbonyl]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]-1-benzothiophene-5-carbonyl]phosphonic acid (PubChem CID 155180442) has the molecular formula C58H59N8O13PS and a molecular weight of 1139.19 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]-1-benzothiophene-5-carbonyl]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]-1-benzothiophene-5-carbonyl]phosphonic acid
• PubChem CID: 155180442
• Molecular Formula: C58H59N8O13PS
• Molecular Weight: 1139.19 g/mol
• Exact Mass: 1138.37
• 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]-1-benzothiophene-5-carbonyl]phosphonic acid
• SMILES: NC(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cc2cc(C(=O)P(=O)(O)O)ccc2s1)CC3)C(=O)N[C@H](C(=O)NCCCCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1ccccc1
• InChI: InChI=1S/C58H59N8O13PS/c59-47(67)26-23-41(61-53(71)44-30-36-18-11-17-35-20-22-42(57(75)66(44)50(35)36)62-54(72)46-31-38-29-37(21-25-45(38)81-46)58(76)80(77,78)79)51(69)64-49(34-14-8-6-9-15-34)55(73)60-28-10-5-3-1-2-4-7-13-33-16-12-19-39-40(33)32-65(56(39)74)43-24-27-48(68)63-52(43)70/h6,8-9,11-12,14-19,21,25,29,31,41-44,49H,1-5,10,20,22-24,26-28,30,32H2,(H2,59,67)(H,60,73)(H,61,71)(H,62,72)(H,64,69)(H,63,68,70)(H2,77,78,79)/t41-,42-,43?,44-,49-/m0/s1
• InChIKey: SQPSFWLTUGZKEE-WUUIAATDSA-N
• XLogP: 4.10
• TPSA: 320.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.19
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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]-1-benzothiophene-5-carbonyl]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]-1-benzothiophene-5-carbonyl]phosphonic acid (CID 155180442) 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]-1-benzothiophene-5-carbonyl]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]-1-benzothiophene-5-carbonyl]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]-1-benzothiophene-5-carbonyl]phosphonic acid is NC(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cc2cc(C(=O)P(=O)(O)O)ccc2s1)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]-1-benzothiophene-5-carbonyl]phosphonic acid?

The InChIKey is SQPSFWLTUGZKEE-WUUIAATDSA-N. The full InChI is InChI=1S/C58H59N8O13PS/c59-47(67)26-23-41(61-53(71)44-30-36-18-11-17-35-20-22-42(57(75)66(44)50(35)36)62-54(72)46-31-38-29-37(21-25-45(38)81-46)58(76)80(77,78)79)51(69)64-49(34-14-8-6-9-15-34)55(73)60-28-10-5-3-1-2-4-7-13-33-16-12-19-39-40(33)32-65(56(39)74)43-24-27-48(68)63-52(43)70/h6,8-9,11-12,14-19,21,25,29,31,41-44,49H,1-5,10,20,22-24,26-28,30,32H2,(H2,59,67)(H,60,73)(H,61,71)(H,62,72)(H,64,69)(H,63,68,70)(H2,77,78,79)/t41-,42-,43?,44-,49-/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]-1-benzothiophene-5-carbonyl]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]-1-benzothiophene-5-carbonyl]phosphonic acid has a molecular weight of 1139.19 g/mol, XLogP of 4.10, 21 rotatable bonds, 8 hydrogen bond donors, and 12 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]-1-benzothiophene-5-carbonyl]phosphonic acid is sourced from PubChem (CID 155180442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).