[[2-[[(3S,6S,11bR)-3-[[(2S)-5-amino-1-[[(1S)-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]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-6-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid

C59H66F2N9O12P — CID 164791751

IUPAC[[2-[[(3S,6S,11bR)-3-[[(2S)-5-amino-1-[[(1S)-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]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-6-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)N[C@H](C(=O)N1CCC(CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1)C1CCCCC1
InChIInChI=1S/C59H66F2N9O12P/c60-59(61,83(80,81)82)38-17-18-42-37(29-38)31-44(63-42)53(74)65-45-30-36-13-6-7-15-39(36)46-20-21-48(70(46)57(45)78)55(76)64-43(19-23-49(62)71)52(73)67-51(35-11-2-1-3-12-35)58(79)68-27-25-33(26-28-68)9-4-5-10-34-14-8-16-40-41(34)32-69(56(40)77)47-22-24-50(72)66-54(47)75/h6-8,13-18,29,31,33,35,43,45-48,51,63H,1-4,9,11-12,19-28,30,32H2,(H2,62,71)(H,64,76)(H,65,74)(H,67,73)(H,66,72,75)(H2,80,81,82)/t43-,45-,46+,47?,48-,51-/m0/s1
InChIKeyBZDUOPMLMIPBPZ-GVOSUPFGSA-N
MW1162.20 g/mol
LogP4.43
Rot. Bonds16

About [[2-[[(3S,6S,11bR)-3-[[(2S)-5-amino-1-[[(1S)-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]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-6-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(3S,6S,11bR)-3-[[(2S)-5-amino-1-[[(1S)-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]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-6-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 164791751) has the molecular formula C59H66F2N9O12P and a molecular weight of 1162.20 g/mol. Its IUPAC name is [[2-[[(3S,6S,11bR)-3-[[(2S)-5-amino-1-[[(1S)-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]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-6-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-[[(3S,6S,11bR)-3-[[(2S)-5-amino-1-[[(1S)-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]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-6-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
PubChem CID164791751
Molecular FormulaC59H66F2N9O12P
Molecular Weight1162.20 g/mol
Exact Mass1161.45
IUPAC Name[[2-[[(3S,6S,11bR)-3-[[(2S)-5-amino-1-[[(1S)-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]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-6-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)N[C@H](C(=O)N1CCC(CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1)C1CCCCC1
InChIInChI=1S/C59H66F2N9O12P/c60-59(61,83(80,81)82)38-17-18-42-37(29-38)31-44(63-42)53(74)65-45-30-36-13-6-7-15-39(36)46-20-21-48(70(46)57(45)78)55(76)64-43(19-23-49(62)71)52(73)67-51(35-11-2-1-3-12-35)58(79)68-27-25-33(26-28-68)9-4-5-10-34-14-8-16-40-41(34)32-69(56(40)77)47-22-24-50(72)66-54(47)75/h6-8,13-18,29,31,33,35,43,45-48,51,63H,1-4,9,11-12,19-28,30,32H2,(H2,62,71)(H,64,76)(H,65,74)(H,67,73)(H,66,72,75)(H2,80,81,82)/t43-,45-,46+,47?,48-,51-/m0/s1
InChIKeyBZDUOPMLMIPBPZ-GVOSUPFGSA-N
XLogP4.43
TPSA310.81 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.20
LogP ≤ 54.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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-[[(3S,6S,11bR)-3-[[(2S)-5-amino-1-[[(1S)-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]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-6-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid with MolForge

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Related Compounds

[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
[[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-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-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]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
CID 167395935
[[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
(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-[[(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-[[(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-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidine-1-carbonyl]cyclohexyl]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 168753547
(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-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-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-indol-5-yl]-difluoromethyl]phosphonic acid
CID 166760811

Frequently Asked Questions

What is the IUPAC name of [[2-[[(3S,6S,11bR)-3-[[(2S)-5-amino-1-[[(1S)-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]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-6-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-[[(3S,6S,11bR)-3-[[(2S)-5-amino-1-[[(1S)-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]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-6-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid (CID 164791751) is [[2-[[(3S,6S,11bR)-3-[[(2S)-5-amino-1-[[(1S)-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]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-6-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-[[(3S,6S,11bR)-3-[[(2S)-5-amino-1-[[(1S)-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]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-6-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-[[(3S,6S,11bR)-3-[[(2S)-5-amino-1-[[(1S)-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]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-6-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid is NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)N[C@H](C(=O)N1CCC(CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1)C1CCCCC1.
What is the InChIKey of [[2-[[(3S,6S,11bR)-3-[[(2S)-5-amino-1-[[(1S)-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]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-6-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is BZDUOPMLMIPBPZ-GVOSUPFGSA-N. The full InChI is InChI=1S/C59H66F2N9O12P/c60-59(61,83(80,81)82)38-17-18-42-37(29-38)31-44(63-42)53(74)65-45-30-36-13-6-7-15-39(36)46-20-21-48(70(46)57(45)78)55(76)64-43(19-23-49(62)71)52(73)67-51(35-11-2-1-3-12-35)58(79)68-27-25-33(26-28-68)9-4-5-10-34-14-8-16-40-41(34)32-69(56(40)77)47-22-24-50(72)66-54(47)75/h6-8,13-18,29,31,33,35,43,45-48,51,63H,1-4,9,11-12,19-28,30,32H2,(H2,62,71)(H,64,76)(H,65,74)(H,67,73)(H,66,72,75)(H2,80,81,82)/t43-,45-,46+,47?,48-,51-/m0/s1.
What are the key properties of [[2-[[(3S,6S,11bR)-3-[[(2S)-5-amino-1-[[(1S)-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]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-6-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?
[[2-[[(3S,6S,11bR)-3-[[(2S)-5-amino-1-[[(1S)-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]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-6-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 1162.20 g/mol, XLogP of 4.43, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(3S,6S,11bR)-3-[[(2S)-5-amino-1-[[(1S)-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]-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-6-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 164791751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).