[[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid

C60H65F2N8O12P — CID 155539001

About [[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid

[[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 155539001) has the molecular formula C60H65F2N8O12P and a molecular weight of 1159.19 g/mol. Its IUPAC name is [[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid
• PubChem CID: 155539001
• Molecular Formula: C60H65F2N8O12P
• Molecular Weight: 1159.19 g/mol
• Exact Mass: 1158.44
• IUPAC Name: [[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid
• SMILES: C/C(=C\C(=O)N[C@H]1CN(C(=O)CCCCCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)c1ccc(C(F)(F)P(=O)(O)O)cc1
• InChI: InChI=1S/C60H65F2N8O12P/c1-37(38-22-24-42(25-23-38)60(61,62)83(80,81)82)34-52(73)64-47-36-68(53(74)21-12-4-2-3-7-14-39-19-13-20-44-45(39)35-69(58(44)78)48-29-31-51(72)66-56(48)76)33-32-43-26-28-49(70(43)59(47)79)57(77)65-46(27-30-50(63)71)55(75)67-54(40-15-8-5-9-16-40)41-17-10-6-11-18-41/h5-6,8-11,13,15-20,22-25,34,43,46-49,54H,2-4,12,21,26-33,35-36H2,1H3,(H2,63,71)(H,64,73)(H,65,77)(H,67,75)(H,66,72,76)(H2,80,81,82)/b37-34+/t43-,46+,47+,48?,49+/m1/s1
• InChIKey: BEYVGGZLHQFWMW-DOJNSZAGSA-N
• XLogP: 4.81
• TPSA: 295.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1159.19
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 [[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid (CID 155539001) is [[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid is C/C(=C\C(=O)N[C@H]1CN(C(=O)CCCCCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O)c1ccc(C(F)(F)P(=O)(O)O)cc1.

What is the InChIKey of [[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid?

The InChIKey is BEYVGGZLHQFWMW-DOJNSZAGSA-N. The full InChI is InChI=1S/C60H65F2N8O12P/c1-37(38-22-24-42(25-23-38)60(61,62)83(80,81)82)34-52(73)64-47-36-68(53(74)21-12-4-2-3-7-14-39-19-13-20-44-45(39)35-69(58(44)78)48-29-31-51(72)66-56(48)76)33-32-43-26-28-49(70(43)59(47)79)57(77)65-46(27-30-50(63)71)55(75)67-54(40-15-8-5-9-16-40)41-17-10-6-11-18-41/h5-6,8-11,13,15-20,22-25,34,43,46-49,54H,2-4,12,21,26-33,35-36H2,1H3,(H2,63,71)(H,64,73)(H,65,77)(H,67,75)(H,66,72,76)(H2,80,81,82)/b37-34+/t43-,46+,47+,48?,49+/m1/s1.

What are the key properties of [[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid?

[[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 1159.19 g/mol, XLogP of 4.81, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]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]amino]-4-oxobut-2-en-2-yl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 155539001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).