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

C56H63N11O10S — CID 176938567

IUPACN-[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
SMILESCNC(=O)CCC(C=O)N1Cc2c(NC3CCN(C4CC(N(C)C(=O)c5cc(Oc6ccccc6)c(-c6cn(C)c(=O)c7[nH]c(C(=O)NCCNC(=O)CCN8C(=O)C=CC8=O)cc67)cc5NSC)C4)CC3)cccc2C1=O
InChIInChI=1S/C56H63N11O10S/c1-57-48(69)14-13-34(32-68)67-31-43-38(55(67)75)11-8-12-44(43)60-33-17-22-65(23-18-33)36-25-35(26-36)64(3)54(74)41-29-47(77-37-9-6-5-7-10-37)39(27-45(41)62-78-4)42-30-63(2)56(76)52-40(42)28-46(61-52)53(73)59-21-20-58-49(70)19-24-66-50(71)15-16-51(66)72/h5-12,15-16,27-30,32-36,60-62H,13-14,17-26,31H2,1-4H3,(H,57,69)(H,58,70)(H,59,73)
InChIKeyCXLZKKYYCOMLDD-UHFFFAOYSA-N
MW1082.25 g/mol
LogP4.41
Rot. Bonds22

About 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

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 (PubChem CID 176938567) has the molecular formula C56H63N11O10S and a molecular weight of 1082.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID176938567
Molecular FormulaC56H63N11O10S
Molecular Weight1082.25 g/mol
Exact Mass1081.45
IUPAC NameN-[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
SMILESCNC(=O)CCC(C=O)N1Cc2c(NC3CCN(C4CC(N(C)C(=O)c5cc(Oc6ccccc6)c(-c6cn(C)c(=O)c7[nH]c(C(=O)NCCNC(=O)CCN8C(=O)C=CC8=O)cc67)cc5NSC)C4)CC3)cccc2C1=O
InChIInChI=1S/C56H63N11O10S/c1-57-48(69)14-13-34(32-68)67-31-43-38(55(67)75)11-8-12-44(43)60-33-17-22-65(23-18-33)36-25-35(26-36)64(3)54(74)41-29-47(77-37-9-6-5-7-10-37)39(27-45(41)62-78-4)42-30-63(2)56(76)52-40(42)28-46(61-52)53(73)59-21-20-58-49(70)19-24-66-50(71)15-16-51(66)72/h5-12,15-16,27-30,32-36,60-62H,13-14,17-26,31H2,1-4H3,(H,57,69)(H,58,70)(H,59,73)
InChIKeyCXLZKKYYCOMLDD-UHFFFAOYSA-N
XLogP4.41
TPSA256.69 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.25
LogP ≤ 54.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)CCC(C=O)N1Cc2c(NC3CCN(C4CC(N(C)C(=O)c5cc(Oc6ccccc6)c(-c6cn(C)c(=O)c7[nH]c(C(=O)NCCNC(=O)CCN8C(=O)C=CC8=O)cc67)cc5NSC)C4)CC3)cccc2C1=O.
What is the InChIKey of 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?
The InChIKey is CXLZKKYYCOMLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H63N11O10S/c1-57-48(69)14-13-34(32-68)67-31-43-38(55(67)75)11-8-12-44(43)60-33-17-22-65(23-18-33)36-25-35(26-36)64(3)54(74)41-29-47(77-37-9-6-5-7-10-37)39(27-45(41)62-78-4)42-30-63(2)56(76)52-40(42)28-46(61-52)53(73)59-21-20-58-49(70)19-24-66-50(71)15-16-51(66)72/h5-12,15-16,27-30,32-36,60-62H,13-14,17-26,31H2,1-4H3,(H,57,69)(H,58,70)(H,59,73).
What are the key properties of 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?
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 has a molecular weight of 1082.25 g/mol, XLogP of 4.41, 22 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176938567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).