[[2-[[(5S,8S,10aR)-8-[[(1S)-4-amino-1-(4-benzyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl] dihydrogen phosphite

C55H57F2N8O11PS2 — CID 168753513

About [[2-[[(5S,8S,10aR)-8-[[(1S)-4-amino-1-(4-benzyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl] dihydrogen phosphite

[[2-[[(5S,8S,10aR)-8-[[(1S)-4-amino-1-(4-benzyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl] dihydrogen phosphite (PubChem CID 168753513) has the molecular formula C55H57F2N8O11PS2 and a molecular weight of 1139.21 g/mol. Its IUPAC name is [[2-[[(5S,8S,10aR)-8-[[(1S)-4-amino-1-(4-benzyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl] dihydrogen phosphite.

Molecular Properties

• Compound Name: [[2-[[(5S,8S,10aR)-8-[[(1S)-4-amino-1-(4-benzyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl] dihydrogen phosphite
• PubChem CID: 168753513
• Molecular Formula: C55H57F2N8O11PS2
• Molecular Weight: 1139.21 g/mol
• Exact Mass: 1138.33
• IUPAC Name: [[2-[[(5S,8S,10aR)-8-[[(1S)-4-amino-1-(4-benzyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl] dihydrogen phosphite
• SMILES: NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)c3cc4cc(C(F)(F)OP(O)O)ccc4s3)C(=O)N21)c1nc(Cc2ccccc2)cs1
• InChI: InChI=1S/C55H57F2N8O11PS2/c56-55(57,76-77(74)75)35-16-21-44-34(27-35)28-45(79-44)51(71)61-41-30-63(48(68)15-8-3-1-2-7-12-33-13-9-14-38-39(33)29-64(53(38)72)42-20-23-47(67)62-49(42)69)25-24-37-17-19-43(65(37)54(41)73)50(70)60-40(18-22-46(58)66)52-59-36(31-78-52)26-32-10-5-4-6-11-32/h4-6,9-11,13-14,16,21,27-28,31,37,40-43,74-75H,1-3,8,15,17-20,22-26,29-30H2,(H2,58,66)(H,60,70)(H,61,71)(H,62,67,69)/t37-,40+,41+,42?,43+/m1/s1
• InChIKey: NMLNPQDMSOPBIN-OYBFWTAUSA-N
• XLogP: 5.80
• TPSA: 270.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1139.21
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[[(5S,8S,10aR)-8-[[(1S)-4-amino-1-(4-benzyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl] dihydrogen phosphite?

The IUPAC name of [[2-[[(5S,8S,10aR)-8-[[(1S)-4-amino-1-(4-benzyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl] dihydrogen phosphite (CID 168753513) is [[2-[[(5S,8S,10aR)-8-[[(1S)-4-amino-1-(4-benzyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl] dihydrogen phosphite.

What is the SMILES notation for [[2-[[(5S,8S,10aR)-8-[[(1S)-4-amino-1-(4-benzyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl] dihydrogen phosphite?

The canonical SMILES for [[2-[[(5S,8S,10aR)-8-[[(1S)-4-amino-1-(4-benzyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl] dihydrogen phosphite is NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)c3cc4cc(C(F)(F)OP(O)O)ccc4s3)C(=O)N21)c1nc(Cc2ccccc2)cs1.

What is the InChIKey of [[2-[[(5S,8S,10aR)-8-[[(1S)-4-amino-1-(4-benzyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl] dihydrogen phosphite?

The InChIKey is NMLNPQDMSOPBIN-OYBFWTAUSA-N. The full InChI is InChI=1S/C55H57F2N8O11PS2/c56-55(57,76-77(74)75)35-16-21-44-34(27-35)28-45(79-44)51(71)61-41-30-63(48(68)15-8-3-1-2-7-12-33-13-9-14-38-39(33)29-64(53(38)72)42-20-23-47(67)62-49(42)69)25-24-37-17-19-43(65(37)54(41)73)50(70)60-40(18-22-46(58)66)52-59-36(31-78-52)26-32-10-5-4-6-11-32/h4-6,9-11,13-14,16,21,27-28,31,37,40-43,74-75H,1-3,8,15,17-20,22-26,29-30H2,(H2,58,66)(H,60,70)(H,61,71)(H,62,67,69)/t37-,40+,41+,42?,43+/m1/s1.

What are the key properties of [[2-[[(5S,8S,10aR)-8-[[(1S)-4-amino-1-(4-benzyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl] dihydrogen phosphite?

[[2-[[(5S,8S,10aR)-8-[[(1S)-4-amino-1-(4-benzyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl] dihydrogen phosphite has a molecular weight of 1139.21 g/mol, XLogP of 5.80, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(5S,8S,10aR)-8-[[(1S)-4-amino-1-(4-benzyl-1,3-thiazol-2-yl)-4-oxobutyl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl] dihydrogen phosphite is sourced from PubChem (CID 168753513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).