[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

C58H57N8O13PS — CID 155180440

IUPAC[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
SMILESNC(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cc2cc(C(=O)P(=O)(O)O)ccc2s1)CC3)C(=O)N[C@H](C(=O)N1CCC(CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1)c1ccccc1
InChIInChI=1S/C58H57N8O13PS/c59-47(67)22-19-41(60-53(71)44-29-36-14-6-13-35-16-18-42(56(74)66(44)50(35)36)61-54(72)46-30-38-28-37(17-21-45(38)81-46)58(76)80(77,78)79)51(69)63-49(34-10-2-1-3-11-34)57(75)64-26-24-32(25-27-64)8-4-5-9-33-12-7-15-39-40(33)31-65(55(39)73)43-20-23-48(68)62-52(43)70/h1-3,6-7,10-15,17,21,28,30,32,41-44,49H,4,8,16,18-20,22-27,29,31H2,(H2,59,67)(H,60,71)(H,61,72)(H,63,69)(H,62,68,70)(H2,77,78,79)/t41-,42-,43?,44-,49-/m0/s1
InChIKeyQGODCKNATXBKFH-WUUIAATDSA-N
MW1137.18 g/mol
LogP3.66
Rot. Bonds16

About [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

[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 (PubChem CID 155180440) has the molecular formula C58H57N8O13PS and a molecular weight of 1137.18 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155180440
Molecular FormulaC58H57N8O13PS
Molecular Weight1137.18 g/mol
Exact Mass1136.35
IUPAC Name[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
SMILESNC(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cc2cc(C(=O)P(=O)(O)O)ccc2s1)CC3)C(=O)N[C@H](C(=O)N1CCC(CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1)c1ccccc1
InChIInChI=1S/C58H57N8O13PS/c59-47(67)22-19-41(60-53(71)44-29-36-14-6-13-35-16-18-42(56(74)66(44)50(35)36)61-54(72)46-30-38-28-37(17-21-45(38)81-46)58(76)80(77,78)79)51(69)63-49(34-10-2-1-3-11-34)57(75)64-26-24-32(25-27-64)8-4-5-9-33-12-7-15-39-40(33)31-65(55(39)73)43-20-23-48(68)62-52(43)70/h1-3,6-7,10-15,17,21,28,30,32,41-44,49H,4,8,16,18-20,22-27,29,31H2,(H2,59,67)(H,60,71)(H,61,72)(H,63,69)(H,62,68,70)(H2,77,78,79)/t41-,42-,43?,44-,49-/m0/s1
InChIKeyQGODCKNATXBKFH-WUUIAATDSA-N
XLogP3.66
TPSA312.09 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.18
LogP ≤ 53.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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-[[(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 with MolForge

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Related Compounds

[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
[[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-[[(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-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-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]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 168753461
[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-[[(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-[[(2S)-1-[(1R,2S)-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]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 167109237
[[2-[[(2S)-1-[(1S,2S,5R)-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]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 155180289
[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(4-tert-butylphenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-(methylcarbamoyl)-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]phosphonic acid
CID 168753580
[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methoxycarbonyl-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]phosphonic acid
CID 166760755
[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-2-oxoethyl]amino]-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]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 168753394
[[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is NC(=O)CC[C@H](NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cc2cc(C(=O)P(=O)(O)O)ccc2s1)CC3)C(=O)N[C@H](C(=O)N1CCC(CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1)c1ccccc1.
What is the InChIKey of [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?
The InChIKey is QGODCKNATXBKFH-WUUIAATDSA-N. The full InChI is InChI=1S/C58H57N8O13PS/c59-47(67)22-19-41(60-53(71)44-29-36-14-6-13-35-16-18-42(56(74)66(44)50(35)36)61-54(72)46-30-38-28-37(17-21-45(38)81-46)58(76)80(77,78)79)51(69)63-49(34-10-2-1-3-11-34)57(75)64-26-24-32(25-27-64)8-4-5-9-33-12-7-15-39-40(33)31-65(55(39)73)43-20-23-48(68)62-52(43)70/h1-3,6-7,10-15,17,21,28,30,32,41-44,49H,4,8,16,18-20,22-27,29,31H2,(H2,59,67)(H,60,71)(H,61,72)(H,63,69)(H,62,68,70)(H2,77,78,79)/t41-,42-,43?,44-,49-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 1137.18 g/mol, XLogP of 3.66, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155180440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).