(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

C63H70F2N9O12P — CID 167395890

IUPAC(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
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc2[nH]c(C(=O)N[C@H]3CN(C(=O)CCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c5ccccc5)c5ccccc5)N4C3=O)cc2c1
InChIInChI=1S/C63H70F2N9O12P/c1-3-85-87(84,86-4-2)63(64,65)43-25-27-47-42(35-43)36-49(67-47)58(79)69-50-38-72(55(77)24-15-7-5-6-10-17-39-22-16-23-45-46(39)37-73(61(45)82)51-30-32-54(76)70-59(51)80)34-33-44-26-29-52(74(44)62(50)83)60(81)68-48(28-31-53(66)75)57(78)71-56(40-18-11-8-12-19-40)41-20-13-9-14-21-41/h8-9,11-14,16,18-23,25,27,35-36,44,48,50-52,56,67H,3-7,15,24,26,28-34,37-38H2,1-2H3,(H2,66,75)(H,68,81)(H,69,79)(H,71,78)(H,70,76,80)/t44-,48+,50+,51?,52+/m1/s1
InChIKeyZFQULIOTKBFFQO-VNIUIUHESA-N
MW1214.27 g/mol
LogP6.59
Rot. Bonds23

About (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

(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 (PubChem CID 167395890) has the molecular formula C63H70F2N9O12P and a molecular weight of 1214.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167395890
Molecular FormulaC63H70F2N9O12P
Molecular Weight1214.27 g/mol
Exact Mass1213.48
IUPAC Name(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
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc2[nH]c(C(=O)N[C@H]3CN(C(=O)CCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c5ccccc5)c5ccccc5)N4C3=O)cc2c1
InChIInChI=1S/C63H70F2N9O12P/c1-3-85-87(84,86-4-2)63(64,65)43-25-27-47-42(35-43)36-49(67-47)58(79)69-50-38-72(55(77)24-15-7-5-6-10-17-39-22-16-23-45-46(39)37-73(61(45)82)51-30-32-54(76)70-59(51)80)34-33-44-26-29-52(74(44)62(50)83)60(81)68-48(28-31-53(66)75)57(78)71-56(40-18-11-8-12-19-40)41-20-13-9-14-21-41/h8-9,11-14,16,18-23,25,27,35-36,44,48,50-52,56,67H,3-7,15,24,26,28-34,37-38H2,1-2H3,(H2,66,75)(H,68,81)(H,69,79)(H,71,78)(H,70,76,80)/t44-,48+,50+,51?,52+/m1/s1
InChIKeyZFQULIOTKBFFQO-VNIUIUHESA-N
XLogP6.59
TPSA288.81 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001214.27
LogP ≤ 56.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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 (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 with MolForge

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Related Compounds

[[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
(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
(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
[[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-[[(2S)-5-amino-1-[[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoxy]-1-phenylethyl]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-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid
CID 167395917
[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-[[(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
(3S,6S,9S,10aR)-6-[(5-acetyl-1H-indole-2-carbonyl)amino]-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 165103998
[[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
[[2-[[(5S,8S,10aR)-8-[[(1S)-1-[bis(3-fluorophenyl)methylamino]-1-carbamoyloxy-3-oxopropan-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]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 166760807
[[2-[[3-acetyl-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-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 155908841

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOP(=O)(OCC)C(F)(F)c1ccc2[nH]c(C(=O)N[C@H]3CN(C(=O)CCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c5ccccc5)c5ccccc5)N4C3=O)cc2c1.
What is the InChIKey of (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?
The InChIKey is ZFQULIOTKBFFQO-VNIUIUHESA-N. The full InChI is InChI=1S/C63H70F2N9O12P/c1-3-85-87(84,86-4-2)63(64,65)43-25-27-47-42(35-43)36-49(67-47)58(79)69-50-38-72(55(77)24-15-7-5-6-10-17-39-22-16-23-45-46(39)37-73(61(45)82)51-30-32-54(76)70-59(51)80)34-33-44-26-29-52(74(44)62(50)83)60(81)68-48(28-31-53(66)75)57(78)71-56(40-18-11-8-12-19-40)41-20-13-9-14-21-41/h8-9,11-14,16,18-23,25,27,35-36,44,48,50-52,56,67H,3-7,15,24,26,28-34,37-38H2,1-2H3,(H2,66,75)(H,68,81)(H,69,79)(H,71,78)(H,70,76,80)/t44-,48+,50+,51?,52+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1214.27 g/mol, XLogP of 6.59, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167395890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).