[[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-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

C51H65F2N8O11P — CID 167395912

IUPAC[[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-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
SMILESC/C(=C\C(=O)N[C@H]1CN(C)CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCCCCCCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)N2C1=O)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIInChI=1S/C51H65F2N8O11P/c1-32(33-16-18-35(19-17-33)51(52,53)73(70,71)72)29-45(64)56-40-31-59(2)28-26-36-20-22-42(61(36)50(40)69)48(67)57-39(21-24-43(54)62)46(65)55-27-11-9-7-5-3-4-6-8-10-13-34-14-12-15-37-38(34)30-60(49(37)68)41-23-25-44(63)58-47(41)66/h12,14-19,29,36,39-42H,3-9,11,20-28,30-31H2,1-2H3,(H2,54,62)(H,55,65)(H,56,64)(H,57,67)(H,58,63,66)(H2,70,71,72)/b32-29+/t36-,39+,40+,41?,42+/m1/s1
InChIKeyIPAQDJOZJXKZTB-RMNKEQLRSA-N
MW1035.10 g/mol
LogP3.30
Rot. Bonds21

About [[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-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-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-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 167395912) has the molecular formula C51H65F2N8O11P and a molecular weight of 1035.10 g/mol. Its IUPAC name is [[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-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-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-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 CID167395912
Molecular FormulaC51H65F2N8O11P
Molecular Weight1035.10 g/mol
Exact Mass1034.45
IUPAC Name[[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-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
SMILESC/C(=C\C(=O)N[C@H]1CN(C)CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCCCCCCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)N2C1=O)c1ccc(C(F)(F)P(=O)(O)O)cc1
InChIInChI=1S/C51H65F2N8O11P/c1-32(33-16-18-35(19-17-33)51(52,53)73(70,71)72)29-45(64)56-40-31-59(2)28-26-36-20-22-42(61(36)50(40)69)48(67)57-39(21-24-43(54)62)46(65)55-27-11-9-7-5-3-4-6-8-10-13-34-14-12-15-37-38(34)30-60(49(37)68)41-23-25-44(63)58-47(41)66/h12,14-19,29,36,39-42H,3-9,11,20-28,30-31H2,1-2H3,(H2,54,62)(H,55,65)(H,56,64)(H,57,67)(H,58,63,66)(H2,70,71,72)/b32-29+/t36-,39+,40+,41?,42+/m1/s1
InChIKeyIPAQDJOZJXKZTB-RMNKEQLRSA-N
XLogP3.30
TPSA277.95 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.10
LogP ≤ 53.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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'}

Analyze [[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-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-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-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 167395912) is [[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-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-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-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-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-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)CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCCCCCCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)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-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-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 IPAQDJOZJXKZTB-RMNKEQLRSA-N. The full InChI is InChI=1S/C51H65F2N8O11P/c1-32(33-16-18-35(19-17-33)51(52,53)73(70,71)72)29-45(64)56-40-31-59(2)28-26-36-20-22-42(61(36)50(40)69)48(67)57-39(21-24-43(54)62)46(65)55-27-11-9-7-5-3-4-6-8-10-13-34-14-12-15-37-38(34)30-60(49(37)68)41-23-25-44(63)58-47(41)66/h12,14-19,29,36,39-42H,3-9,11,20-28,30-31H2,1-2H3,(H2,54,62)(H,55,65)(H,56,64)(H,57,67)(H,58,63,66)(H2,70,71,72)/b32-29+/t36-,39+,40+,41?,42+/m1/s1.
What are the key properties of [[4-[(E)-4-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-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-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-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 1035.10 g/mol, XLogP of 3.30, 21 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-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-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 167395912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).