[2-[[(2S)-1-[(1S,2S,5R)-2-[[(2S,5S)-1-(carbamoylamino)-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-3,6-dioxo-5-phenylhexan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

C57H64N9O13P — CID 165099336

IUPAC[2-[[(2S)-1-[(1S,2S,5R)-2-[[(2S,5S)-1-(carbamoylamino)-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-3,6-dioxo-5-phenylhexan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
SMILESCCCC[C@H](NC(=O)c1cc2cc(C(=O)P(=O)(O)O)ccc2[nH]1)C(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)N[C@@H](CNC(N)=O)C(=O)C[C@H](C(=O)N1CCC(CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1)c1ccccc1
InChIInChI=1S/C57H64N9O13P/c1-2-3-16-43(61-50(69)44-27-36-25-35(17-18-42(36)60-44)56(75)80(77,78)79)55(74)66-30-37-26-39(37)49(66)52(71)62-45(29-59-57(58)76)47(67)28-40(33-11-5-4-6-12-33)53(72)64-23-21-32(22-24-64)10-7-8-13-34-14-9-15-38-41(34)31-65(54(38)73)46-19-20-48(68)63-51(46)70/h4-6,9,11-12,14-15,17-18,25,27,32,37,39-40,43,45-46,49,60H,2-3,7,10,16,19-24,26,28-31H2,1H3,(H,61,69)(H,62,71)(H3,58,59,76)(H,63,68,70)(H2,77,78,79)/t37-,39-,40-,43-,45-,46?,49-/m0/s1
InChIKeyYBDSQBFRINUQPD-KMYLKYJXSA-N
MW1114.16 g/mol
LogP3.35
Rot. Bonds20

About [2-[[(2S)-1-[(1S,2S,5R)-2-[[(2S,5S)-1-(carbamoylamino)-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-3,6-dioxo-5-phenylhexan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

[2-[[(2S)-1-[(1S,2S,5R)-2-[[(2S,5S)-1-(carbamoylamino)-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-3,6-dioxo-5-phenylhexan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (PubChem CID 165099336) has the molecular formula C57H64N9O13P and a molecular weight of 1114.16 g/mol. Its IUPAC name is [2-[[(2S)-1-[(1S,2S,5R)-2-[[(2S,5S)-1-(carbamoylamino)-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-3,6-dioxo-5-phenylhexan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(2S)-1-[(1S,2S,5R)-2-[[(2S,5S)-1-(carbamoylamino)-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-3,6-dioxo-5-phenylhexan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
PubChem CID165099336
Molecular FormulaC57H64N9O13P
Molecular Weight1114.16 g/mol
Exact Mass1113.44
IUPAC Name[2-[[(2S)-1-[(1S,2S,5R)-2-[[(2S,5S)-1-(carbamoylamino)-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-3,6-dioxo-5-phenylhexan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
SMILESCCCC[C@H](NC(=O)c1cc2cc(C(=O)P(=O)(O)O)ccc2[nH]1)C(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)N[C@@H](CNC(N)=O)C(=O)C[C@H](C(=O)N1CCC(CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1)c1ccccc1
InChIInChI=1S/C57H64N9O13P/c1-2-3-16-43(61-50(69)44-27-36-25-35(17-18-42(36)60-44)56(75)80(77,78)79)55(74)66-30-37-26-39(37)49(66)52(71)62-45(29-59-57(58)76)47(67)28-40(33-11-5-4-6-12-33)53(72)64-23-21-32(22-24-64)10-7-8-13-34-14-9-15-38-41(34)31-65(54(38)73)46-19-20-48(68)63-51(46)70/h4-6,9,11-12,14-15,17-18,25,27,32,37,39-40,43,45-46,49,60H,2-3,7,10,16,19-24,26,28-31H2,1H3,(H,61,69)(H,62,71)(H3,58,59,76)(H,63,68,70)(H2,77,78,79)/t37-,39-,40-,43-,45-,46?,49-/m0/s1
InChIKeyYBDSQBFRINUQPD-KMYLKYJXSA-N
XLogP3.35
TPSA327.88 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.16
LogP ≤ 53.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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)-1-[(1S,2S,5R)-2-[[(2S,5S)-1-(carbamoylamino)-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-3,6-dioxo-5-phenylhexan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid with MolForge

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Related Compounds

[2-[[(2S)-1-[(2S,4R)-2-[[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]carbamoyl]-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
CID 165083691
[[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
[[3-[[(2S)-1-[(2S)-2-[[(4S,7S)-1-amino-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxo-7-phenyloctan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid
CID 165104474
[[2-[[(2S)-1-[(2S,5S)-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]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 155180385
[[7-[[(2S)-1-[(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]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
CID 167109302
[[2-[[(2S)-1-[(2S,4R)-2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynylamino]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
CID 167109363
[2-[[(5S,8S,10aR)-8-[[5-amino-1-[[1-cyclohexyl-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]-1H-indole-5-carbonyl]phosphonic acid
CID 155145124
[[3-[[(2S)-1-[(2S)-2-[[(4S,7S)-1-amino-8-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1,5,8-trioxo-7-phenyloctan-4-yl]carbamoyl]-2,3-dihydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid
CID 164952107
(2S,5S)-5-[[(3S,6S,9aS)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-N-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynyl]-4-oxo-2-phenyloctanediamide
CID 165046497
(2S,5S)-5-[[(3S,6S,9aR)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-N-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynyl]-4-oxo-2-phenyloctanediamide
CID 165046498
[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)-1-[(1S,2S,5R)-2-[[(2S,5S)-1-(carbamoylamino)-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-3,6-dioxo-5-phenylhexan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?
The IUPAC name of [2-[[(2S)-1-[(1S,2S,5R)-2-[[(2S,5S)-1-(carbamoylamino)-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-3,6-dioxo-5-phenylhexan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (CID 165099336) is [2-[[(2S)-1-[(1S,2S,5R)-2-[[(2S,5S)-1-(carbamoylamino)-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-3,6-dioxo-5-phenylhexan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.
What is the SMILES notation for [2-[[(2S)-1-[(1S,2S,5R)-2-[[(2S,5S)-1-(carbamoylamino)-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-3,6-dioxo-5-phenylhexan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?
The canonical SMILES for [2-[[(2S)-1-[(1S,2S,5R)-2-[[(2S,5S)-1-(carbamoylamino)-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-3,6-dioxo-5-phenylhexan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is CCCC[C@H](NC(=O)c1cc2cc(C(=O)P(=O)(O)O)ccc2[nH]1)C(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)N[C@@H](CNC(N)=O)C(=O)C[C@H](C(=O)N1CCC(CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1)c1ccccc1.
What is the InChIKey of [2-[[(2S)-1-[(1S,2S,5R)-2-[[(2S,5S)-1-(carbamoylamino)-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-3,6-dioxo-5-phenylhexan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?
The InChIKey is YBDSQBFRINUQPD-KMYLKYJXSA-N. The full InChI is InChI=1S/C57H64N9O13P/c1-2-3-16-43(61-50(69)44-27-36-25-35(17-18-42(36)60-44)56(75)80(77,78)79)55(74)66-30-37-26-39(37)49(66)52(71)62-45(29-59-57(58)76)47(67)28-40(33-11-5-4-6-12-33)53(72)64-23-21-32(22-24-64)10-7-8-13-34-14-9-15-38-41(34)31-65(54(38)73)46-19-20-48(68)63-51(46)70/h4-6,9,11-12,14-15,17-18,25,27,32,37,39-40,43,45-46,49,60H,2-3,7,10,16,19-24,26,28-31H2,1H3,(H,61,69)(H,62,71)(H3,58,59,76)(H,63,68,70)(H2,77,78,79)/t37-,39-,40-,43-,45-,46?,49-/m0/s1.
What are the key properties of [2-[[(2S)-1-[(1S,2S,5R)-2-[[(2S,5S)-1-(carbamoylamino)-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-3,6-dioxo-5-phenylhexan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?
[2-[[(2S)-1-[(1S,2S,5R)-2-[[(2S,5S)-1-(carbamoylamino)-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-3,6-dioxo-5-phenylhexan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid has a molecular weight of 1114.16 g/mol, XLogP of 3.35, 20 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-1-[(1S,2S,5R)-2-[[(2S,5S)-1-(carbamoylamino)-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-3,6-dioxo-5-phenylhexan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is sourced from PubChem (CID 165099336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).