1-[5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-1-benzofuran-7-yl]-N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclobutyl]oxypropyl]-N-methylazetidine-3-carboxamide

C46H58N10O8 — CID 176934023

IUPAC1-[5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-1-benzofuran-7-yl]-N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclobutyl]oxypropyl]-N-methylazetidine-3-carboxamide
SMILESCN(C)C(=O)c1cc2cc(C3=CCCN(C(=O)CCN(N)/C=C\N)C3)cc(N3CC(C(=O)N(C)CCCOC4CC(c5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)C4)C3)c2o1
InChIInChI=1S/C46H58N10O8/c1-50(2)45(61)39-24-32-19-30(29-7-5-15-53(25-29)41(58)12-16-55(48)17-13-47)23-38(42(32)64-39)54-26-33(27-54)44(60)51(3)14-6-18-63-34-20-31(21-34)28-8-9-35-37(22-28)52(4)46(62)56(35)36-10-11-40(57)49-43(36)59/h7-9,13,17,19,22-24,31,33-34,36H,5-6,10-12,14-16,18,20-21,25-27,47-48H2,1-4H3,(H,49,57,59)/b17-13-
InChIKeyUFTXSKZECOWLJF-LGMDPLHJSA-N
MW879.03 g/mol
LogP2.62
Rot. Bonds15

About 1-[5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-1-benzofuran-7-yl]-N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclobutyl]oxypropyl]-N-methylazetidine-3-carboxamide

1-[5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-1-benzofuran-7-yl]-N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclobutyl]oxypropyl]-N-methylazetidine-3-carboxamide (PubChem CID 176934023) has the molecular formula C46H58N10O8 and a molecular weight of 879.03 g/mol. Its IUPAC name is 1-[5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-1-benzofuran-7-yl]-N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclobutyl]oxypropyl]-N-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-[5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-1-benzofuran-7-yl]-N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclobutyl]oxypropyl]-N-methylazetidine-3-carboxamide
PubChem CID176934023
Molecular FormulaC46H58N10O8
Molecular Weight879.03 g/mol
Exact Mass878.44
IUPAC Name1-[5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-1-benzofuran-7-yl]-N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclobutyl]oxypropyl]-N-methylazetidine-3-carboxamide
SMILESCN(C)C(=O)c1cc2cc(C3=CCCN(C(=O)CCN(N)/C=C\N)C3)cc(N3CC(C(=O)N(C)CCCOC4CC(c5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)C4)C3)c2o1
InChIInChI=1S/C46H58N10O8/c1-50(2)45(61)39-24-32-19-30(29-7-5-15-53(25-29)41(58)12-16-55(48)17-13-47)23-38(42(32)64-39)54-26-33(27-54)44(60)51(3)14-6-18-63-34-20-31(21-34)28-8-9-35-37(22-28)52(4)46(62)56(35)36-10-11-40(57)49-43(36)59/h7-9,13,17,19,22-24,31,33-34,36H,5-6,10-12,14-16,18,20-21,25-27,47-48H2,1-4H3,(H,49,57,59)/b17-13-
InChIKeyUFTXSKZECOWLJF-LGMDPLHJSA-N
XLogP2.62
TPSA214.92 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.03
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-1-benzofuran-7-yl]-N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclobutyl]oxypropyl]-N-methylazetidine-3-carboxamide?
The IUPAC name of 1-[5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-1-benzofuran-7-yl]-N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclobutyl]oxypropyl]-N-methylazetidine-3-carboxamide (CID 176934023) is 1-[5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-1-benzofuran-7-yl]-N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclobutyl]oxypropyl]-N-methylazetidine-3-carboxamide.
What is the SMILES notation for 1-[5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-1-benzofuran-7-yl]-N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclobutyl]oxypropyl]-N-methylazetidine-3-carboxamide?
The canonical SMILES for 1-[5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-1-benzofuran-7-yl]-N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclobutyl]oxypropyl]-N-methylazetidine-3-carboxamide is CN(C)C(=O)c1cc2cc(C3=CCCN(C(=O)CCN(N)/C=C\N)C3)cc(N3CC(C(=O)N(C)CCCOC4CC(c5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)C4)C3)c2o1.
What is the InChIKey of 1-[5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-1-benzofuran-7-yl]-N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclobutyl]oxypropyl]-N-methylazetidine-3-carboxamide?
The InChIKey is UFTXSKZECOWLJF-LGMDPLHJSA-N. The full InChI is InChI=1S/C46H58N10O8/c1-50(2)45(61)39-24-32-19-30(29-7-5-15-53(25-29)41(58)12-16-55(48)17-13-47)23-38(42(32)64-39)54-26-33(27-54)44(60)51(3)14-6-18-63-34-20-31(21-34)28-8-9-35-37(22-28)52(4)46(62)56(35)36-10-11-40(57)49-43(36)59/h7-9,13,17,19,22-24,31,33-34,36H,5-6,10-12,14-16,18,20-21,25-27,47-48H2,1-4H3,(H,49,57,59)/b17-13-.
What are the key properties of 1-[5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-1-benzofuran-7-yl]-N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclobutyl]oxypropyl]-N-methylazetidine-3-carboxamide?
1-[5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-1-benzofuran-7-yl]-N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclobutyl]oxypropyl]-N-methylazetidine-3-carboxamide has a molecular weight of 879.03 g/mol, XLogP of 2.62, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(dimethylcarbamoyl)-1-benzofuran-7-yl]-N-[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]cyclobutyl]oxypropyl]-N-methylazetidine-3-carboxamide is sourced from PubChem (CID 176934023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).