[[7-[[(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]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid

C61H63F2N8O12P — CID 167395948

IUPAC[[7-[[(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]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
SMILESNC(=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)c3ccc4ccc(C(F)(F)P(=O)(O)O)cc4c3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C61H63F2N8O12P/c62-61(63,84(81,82)83)43-24-23-37-21-22-41(33-42(37)34-43)55(75)66-48-36-69(53(74)20-11-3-1-2-6-13-38-18-12-19-45-46(38)35-70(59(45)79)49-28-30-52(73)67-57(49)77)32-31-44-25-27-50(71(44)60(48)80)58(78)65-47(26-29-51(64)72)56(76)68-54(39-14-7-4-8-15-39)40-16-9-5-10-17-40/h4-5,7-10,12,14-19,21-24,33-34,44,47-50,54H,1-3,11,20,25-32,35-36H2,(H2,64,72)(H,65,78)(H,66,75)(H,68,76)(H,67,73,77)(H2,81,82,83)/t44-,47+,48+,49?,50+/m1/s1
InChIKeyVEYOLOHSTQHAOB-ZARHSRNPSA-N
MW1169.19 g/mol
LogP5.18
Rot. Bonds19

About [[7-[[(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]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid

[[7-[[(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]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 167395948) has the molecular formula C61H63F2N8O12P and a molecular weight of 1169.19 g/mol. Its IUPAC name is [[7-[[(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]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[7-[[(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]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID167395948
Molecular FormulaC61H63F2N8O12P
Molecular Weight1169.19 g/mol
Exact Mass1168.43
IUPAC Name[[7-[[(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]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
SMILESNC(=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)c3ccc4ccc(C(F)(F)P(=O)(O)O)cc4c3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C61H63F2N8O12P/c62-61(63,84(81,82)83)43-24-23-37-21-22-41(33-42(37)34-43)55(75)66-48-36-69(53(74)20-11-3-1-2-6-13-38-18-12-19-45-46(38)35-70(59(45)79)49-28-30-52(73)67-57(49)77)32-31-44-25-27-50(71(44)60(48)80)58(78)65-47(26-29-51(64)72)56(76)68-54(39-14-7-4-8-15-39)40-16-9-5-10-17-40/h4-5,7-10,12,14-19,21-24,33-34,44,47-50,54H,1-3,11,20,25-32,35-36H2,(H2,64,72)(H,65,78)(H,66,75)(H,68,76)(H,67,73,77)(H2,81,82,83)/t44-,47+,48+,49?,50+/m1/s1
InChIKeyVEYOLOHSTQHAOB-ZARHSRNPSA-N
XLogP5.18
TPSA295.02 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.19
LogP ≤ 55.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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'}

Analyze [[7-[[(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]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[7-[[(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]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[7-[[(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]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid (CID 167395948) is [[7-[[(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]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[7-[[(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]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[7-[[(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]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid 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)c3ccc4ccc(C(F)(F)P(=O)(O)O)cc4c3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [[7-[[(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]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is VEYOLOHSTQHAOB-ZARHSRNPSA-N. The full InChI is InChI=1S/C61H63F2N8O12P/c62-61(63,84(81,82)83)43-24-23-37-21-22-41(33-42(37)34-43)55(75)66-48-36-69(53(74)20-11-3-1-2-6-13-38-18-12-19-45-46(38)35-70(59(45)79)49-28-30-52(73)67-57(49)77)32-31-44-25-27-50(71(44)60(48)80)58(78)65-47(26-29-51(64)72)56(76)68-54(39-14-7-4-8-15-39)40-16-9-5-10-17-40/h4-5,7-10,12,14-19,21-24,33-34,44,47-50,54H,1-3,11,20,25-32,35-36H2,(H2,64,72)(H,65,78)(H,66,75)(H,68,76)(H,67,73,77)(H2,81,82,83)/t44-,47+,48+,49?,50+/m1/s1.
What are the key properties of [[7-[[(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]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
[[7-[[(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]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 1169.19 g/mol, XLogP of 5.18, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[7-[[(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]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 167395948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).