[[2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid

C62H59F2N8O12P — CID 167109247

IUPAC[[2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2n1C(=O)CCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)CC3)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C62H59F2N8O12P/c63-62(64,85(82,83)84)42-25-28-47-41(32-42)34-49(71(47)53(75)23-11-3-1-2-6-14-36-19-13-22-43-44(36)35-70(60(43)80)48-29-31-52(74)68-57(48)77)58(78)67-46-26-24-39-20-12-21-40-33-50(72(55(39)40)61(46)81)59(79)66-45(27-30-51(65)73)56(76)69-54(37-15-7-4-8-16-37)38-17-9-5-10-18-38/h4-5,7-10,12-13,15-22,25,28,32,34,45-46,48,50,54H,1-3,11,23-24,26-27,29-31,33,35H2,(H2,65,73)(H,66,79)(H,67,78)(H,69,76)(H,68,74,77)(H2,82,83,84)/t45-,46-,48?,50-/m0/s1
InChIKeyRGLZSTJHXDUEHQ-YFGLWWFUSA-N
MW1177.17 g/mol
LogP5.93
Rot. Bonds19

About [[2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 167109247) has the molecular formula C62H59F2N8O12P and a molecular weight of 1177.17 g/mol. Its IUPAC name is [[2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid
PubChem CID167109247
Molecular FormulaC62H59F2N8O12P
Molecular Weight1177.17 g/mol
Exact Mass1176.40
IUPAC Name[[2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2n1C(=O)CCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)CC3)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C62H59F2N8O12P/c63-62(64,85(82,83)84)42-25-28-47-41(32-42)34-49(71(47)53(75)23-11-3-1-2-6-14-36-19-13-22-43-44(36)35-70(60(43)80)48-29-31-52(74)68-57(48)77)58(78)67-46-26-24-39-20-12-21-40-33-50(72(55(39)40)61(46)81)59(79)66-45(27-30-51(65)73)56(76)69-54(37-15-7-4-8-16-37)38-17-9-5-10-18-38/h4-5,7-10,12-13,15-22,25,28,32,34,45-46,48,50,54H,1-3,11,23-24,26-27,29-31,33,35H2,(H2,65,73)(H,66,79)(H,67,78)(H,69,76)(H,68,74,77)(H2,82,83,84)/t45-,46-,48?,50-/m0/s1
InChIKeyRGLZSTJHXDUEHQ-YFGLWWFUSA-N
XLogP5.93
TPSA296.71 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001177.17
LogP ≤ 55.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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 [[2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-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

Related Compounds

[[2-[[(2S,11S)-2-[[(2R)-5-amino-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid
CID 167109246
[[2-[[(2S,11S)-2-[[(4S,7S)-1-amino-18-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,5,8-trioxo-7-phenyloctadec-17-yn-4-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1-benzofuran-5-yl]-difluoromethyl]phosphonic acid
CID 164961982
[[2-[[(2S,11R)-2-[[(2S)-5-amino-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynylamino]-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-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 155180443
[[2-[[(2S,11S)-2-[[(4S,7S)-1-amino-18-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,5,8-trioxo-7-phenyloctadec-17-yn-4-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1,3-benzoxazol-5-yl]-difluoromethyl]phosphonic acid
CID 164978448
[2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-7-[10-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]dec-9-ynylcarbamoyl]-1H-indole-5-carbonyl]phosphonic acid
CID 155704065
[[2-[[(2S,11S)-2-[[(2S)-5-amino-1-[[2-[9-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]non-8-ynylamino]-2-oxoethyl]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-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 167109538
[[2-[[(2S,11S)-2-[[(2S)-1-(benzhydrylamino)-3-(carbamoylamino)-1-oxopropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-7-[10-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]dec-9-ynylcarbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 167109248
[[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]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid
CID 167109225
[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hex-5-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
CID 155529688
[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
(2S)-2-[[(5S,8S,10aR)-5-[[5-[diethoxyphosphoryl(difluoro)methyl]-1H-indole-2-carbonyl]amino]-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]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
CID 167395890
[2-[[(2S,11S)-2-[[(2S)-5-amino-1-[[(1S)-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-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 155180440

Frequently Asked Questions

What is the IUPAC name of [[2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid (CID 167109247) is [[2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid is NC(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2n1C(=O)CCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)CC3)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [[2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is RGLZSTJHXDUEHQ-YFGLWWFUSA-N. The full InChI is InChI=1S/C62H59F2N8O12P/c63-62(64,85(82,83)84)42-25-28-47-41(32-42)34-49(71(47)53(75)23-11-3-1-2-6-14-36-19-13-22-43-44(36)35-70(60(43)80)48-29-31-52(74)68-57(48)77)58(78)67-46-26-24-39-20-12-21-40-33-50(72(55(39)40)61(46)81)59(79)66-45(27-30-51(65)73)56(76)69-54(37-15-7-4-8-16-37)38-17-9-5-10-18-38/h4-5,7-10,12-13,15-22,25,28,32,34,45-46,48,50,54H,1-3,11,23-24,26-27,29-31,33,35H2,(H2,65,73)(H,66,79)(H,67,78)(H,69,76)(H,68,74,77)(H2,82,83,84)/t45-,46-,48?,50-/m0/s1.
What are the key properties of [[2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid?
[[2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 1177.17 g/mol, XLogP of 5.93, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 167109247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).