N-[2-[3-[2,5-dioxo-3-(2-phosphanylnonan-2-yl)pyrrolidin-1-yl]propanoylamino]ethyl]-4-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-5-(methanesulfonamido)-2-phenoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C62H78N11O12PS — CID 176938589

IUPACN-[2-[3-[2,5-dioxo-3-(2-phosphanylnonan-2-yl)pyrrolidin-1-yl]propanoylamino]ethyl]-4-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-5-(methanesulfonamido)-2-phenoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCCCCCCC(C)(P)C1CC(=O)N(CCC(=O)NCCNC(=O)c2cc3c(-c4cc(NS(C)(=O)=O)c(C(=O)NCCCN5CCC(Nc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cc4Oc4ccccc4)cn(C)c(=O)c3[nH]2)C1=O
InChIInChI=1S/C62H78N11O12PS/c1-5-6-7-8-12-24-62(2,86)46-35-54(76)72(60(46)81)31-23-52(74)63-26-27-65-57(78)49-33-42-44(36-70(3)61(82)55(42)67-49)41-32-48(69-87(4,83)84)43(34-51(41)85-39-15-10-9-11-16-39)56(77)64-25-14-28-71-29-21-38(22-30-71)66-47-18-13-17-40-45(47)37-73(59(40)80)50-19-20-53(75)68-58(50)79/h9-11,13,15-18,32-34,36,38,46,50,66-67,69H,5-8,12,14,19-31,35,37,86H2,1-4H3,(H,63,74)(H,64,77)(H,65,78)(H,68,75,79)
InChIKeyASXAHSWWLDBMBJ-UHFFFAOYSA-N
MW1232.41 g/mol
LogP5.76
Rot. Bonds27

About N-[2-[3-[2,5-dioxo-3-(2-phosphanylnonan-2-yl)pyrrolidin-1-yl]propanoylamino]ethyl]-4-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-5-(methanesulfonamido)-2-phenoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

N-[2-[3-[2,5-dioxo-3-(2-phosphanylnonan-2-yl)pyrrolidin-1-yl]propanoylamino]ethyl]-4-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-5-(methanesulfonamido)-2-phenoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 176938589) has the molecular formula C62H78N11O12PS and a molecular weight of 1232.41 g/mol. Its IUPAC name is N-[2-[3-[2,5-dioxo-3-(2-phosphanylnonan-2-yl)pyrrolidin-1-yl]propanoylamino]ethyl]-4-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-5-(methanesulfonamido)-2-phenoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[2,5-dioxo-3-(2-phosphanylnonan-2-yl)pyrrolidin-1-yl]propanoylamino]ethyl]-4-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-5-(methanesulfonamido)-2-phenoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID176938589
Molecular FormulaC62H78N11O12PS
Molecular Weight1232.41 g/mol
Exact Mass1231.53
IUPAC NameN-[2-[3-[2,5-dioxo-3-(2-phosphanylnonan-2-yl)pyrrolidin-1-yl]propanoylamino]ethyl]-4-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-5-(methanesulfonamido)-2-phenoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCCCCCCC(C)(P)C1CC(=O)N(CCC(=O)NCCNC(=O)c2cc3c(-c4cc(NS(C)(=O)=O)c(C(=O)NCCCN5CCC(Nc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cc4Oc4ccccc4)cn(C)c(=O)c3[nH]2)C1=O
InChIInChI=1S/C62H78N11O12PS/c1-5-6-7-8-12-24-62(2,86)46-35-54(76)72(60(46)81)31-23-52(74)63-26-27-65-57(78)49-33-42-44(36-70(3)61(82)55(42)67-49)41-32-48(69-87(4,83)84)43(34-51(41)85-39-15-10-9-11-16-39)56(77)64-25-14-28-71-29-21-38(22-30-71)66-47-18-13-17-40-45(47)37-73(59(40)80)50-19-20-53(75)68-58(50)79/h9-11,13,15-18,32-34,36,38,46,50,66-67,69H,5-8,12,14,19-31,35,37,86H2,1-4H3,(H,63,74)(H,64,77)(H,65,78)(H,68,75,79)
InChIKeyASXAHSWWLDBMBJ-UHFFFAOYSA-N
XLogP5.76
TPSA299.62 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001232.41
LogP ≤ 55.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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'}

Analyze N-[2-[3-[2,5-dioxo-3-(2-phosphanylnonan-2-yl)pyrrolidin-1-yl]propanoylamino]ethyl]-4-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-5-(methanesulfonamido)-2-phenoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide with MolForge

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Related Compounds

(2R)-2-amino-3-[1-[3-[2-[[4-[2-(cyclopropylmethylamino)-4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentylcarbamoyl]-5-(methylsulfonylmethyl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 176938682
N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-6-methyl-4-[4-[methyl-[3-[4-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]cyclobutyl]carbamoyl]-5-(methylsulfanylamino)-2-phenoxyphenyl]-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 176938567
3-[7-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138694260
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
CID 134164434
icosyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 73294184
2-[4-chloro-5-[3-[[1-[[3-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propanoylamino]phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]oxyacetic acid
CID 167470929
N-[11-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-10-oxoundecyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 147975273
3-[7-[[7-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-7-oxoheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151191273
3-[7-[[4-[4-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-4-oxobutyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150470368
benzyl 8-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]piperazin-1-yl]octanoate
CID 175034529
4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]butylcarbamic acid
CID 166772056
3-[3-oxo-7-(2-piperazin-1-ylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292529

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2,5-dioxo-3-(2-phosphanylnonan-2-yl)pyrrolidin-1-yl]propanoylamino]ethyl]-4-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-5-(methanesulfonamido)-2-phenoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-[2-[3-[2,5-dioxo-3-(2-phosphanylnonan-2-yl)pyrrolidin-1-yl]propanoylamino]ethyl]-4-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-5-(methanesulfonamido)-2-phenoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 176938589) is N-[2-[3-[2,5-dioxo-3-(2-phosphanylnonan-2-yl)pyrrolidin-1-yl]propanoylamino]ethyl]-4-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-5-(methanesulfonamido)-2-phenoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[3-[2,5-dioxo-3-(2-phosphanylnonan-2-yl)pyrrolidin-1-yl]propanoylamino]ethyl]-4-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-5-(methanesulfonamido)-2-phenoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[3-[2,5-dioxo-3-(2-phosphanylnonan-2-yl)pyrrolidin-1-yl]propanoylamino]ethyl]-4-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-5-(methanesulfonamido)-2-phenoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CCCCCCCC(C)(P)C1CC(=O)N(CCC(=O)NCCNC(=O)c2cc3c(-c4cc(NS(C)(=O)=O)c(C(=O)NCCCN5CCC(Nc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cc4Oc4ccccc4)cn(C)c(=O)c3[nH]2)C1=O.
What is the InChIKey of N-[2-[3-[2,5-dioxo-3-(2-phosphanylnonan-2-yl)pyrrolidin-1-yl]propanoylamino]ethyl]-4-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-5-(methanesulfonamido)-2-phenoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is ASXAHSWWLDBMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H78N11O12PS/c1-5-6-7-8-12-24-62(2,86)46-35-54(76)72(60(46)81)31-23-52(74)63-26-27-65-57(78)49-33-42-44(36-70(3)61(82)55(42)67-49)41-32-48(69-87(4,83)84)43(34-51(41)85-39-15-10-9-11-16-39)56(77)64-25-14-28-71-29-21-38(22-30-71)66-47-18-13-17-40-45(47)37-73(59(40)80)50-19-20-53(75)68-58(50)79/h9-11,13,15-18,32-34,36,38,46,50,66-67,69H,5-8,12,14,19-31,35,37,86H2,1-4H3,(H,63,74)(H,64,77)(H,65,78)(H,68,75,79).
What are the key properties of N-[2-[3-[2,5-dioxo-3-(2-phosphanylnonan-2-yl)pyrrolidin-1-yl]propanoylamino]ethyl]-4-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-5-(methanesulfonamido)-2-phenoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
N-[2-[3-[2,5-dioxo-3-(2-phosphanylnonan-2-yl)pyrrolidin-1-yl]propanoylamino]ethyl]-4-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-5-(methanesulfonamido)-2-phenoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 1232.41 g/mol, XLogP of 5.76, 27 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2,5-dioxo-3-(2-phosphanylnonan-2-yl)pyrrolidin-1-yl]propanoylamino]ethyl]-4-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-5-(methanesulfonamido)-2-phenoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 176938589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).