5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-[[4-[3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]propyl]piperazin-1-yl]methyl]-N,N-dimethyl-1-benzofuran-2-carboxamide

C44H58N10O7 — CID 176933339

About 5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-[[4-[3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]propyl]piperazin-1-yl]methyl]-N,N-dimethyl-1-benzofuran-2-carboxamide

5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-[[4-[3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]propyl]piperazin-1-yl]methyl]-N,N-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 176933339) has the molecular formula C44H58N10O7 and a molecular weight of 839.01 g/mol. Its IUPAC name is 5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-[[4-[3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]propyl]piperazin-1-yl]methyl]-N,N-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-[[4-[3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]propyl]piperazin-1-yl]methyl]-N,N-dimethyl-1-benzofuran-2-carboxamide
• PubChem CID: 176933339
• Molecular Formula: C44H58N10O7
• Molecular Weight: 839.01 g/mol
• Exact Mass: 838.45
• IUPAC Name: 5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-[[4-[3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]propyl]piperazin-1-yl]methyl]-N,N-dimethyl-1-benzofuran-2-carboxamide
• SMILES: CN(C)C(=O)c1cc2cc(C3=CCCN(C(=O)CCN(N)/C=C\N)C3)cc(CN3CCN(CCCOCCc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)c2o1
• InChI: InChI=1S/C44H58N10O7/c1-48(2)43(58)38-27-33-25-32(31-6-4-15-52(29-31)40(56)11-16-53(46)17-13-45)26-34(41(33)61-38)28-51-20-18-50(19-21-51)14-5-22-60-23-12-30-7-8-35-37(24-30)49(3)44(59)54(35)36-9-10-39(55)47-42(36)57/h6-8,13,17,24-27,36H,4-5,9-12,14-16,18-23,28-29,45-46H2,1-3H3,(H,47,55,57)/b17-13-
• InChIKey: UKSLVHFFANHKMU-LGMDPLHJSA-N
• XLogP: 2.14
• TPSA: 197.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.01
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-[[4-[3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]propyl]piperazin-1-yl]methyl]-N,N-dimethyl-1-benzofuran-2-carboxamide?

The IUPAC name of 5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-[[4-[3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]propyl]piperazin-1-yl]methyl]-N,N-dimethyl-1-benzofuran-2-carboxamide (CID 176933339) is 5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-[[4-[3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]propyl]piperazin-1-yl]methyl]-N,N-dimethyl-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-[[4-[3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]propyl]piperazin-1-yl]methyl]-N,N-dimethyl-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-[[4-[3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]propyl]piperazin-1-yl]methyl]-N,N-dimethyl-1-benzofuran-2-carboxamide is CN(C)C(=O)c1cc2cc(C3=CCCN(C(=O)CCN(N)/C=C\N)C3)cc(CN3CCN(CCCOCCc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)c2o1.

What is the InChIKey of 5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-[[4-[3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]propyl]piperazin-1-yl]methyl]-N,N-dimethyl-1-benzofuran-2-carboxamide?

The InChIKey is UKSLVHFFANHKMU-LGMDPLHJSA-N. The full InChI is InChI=1S/C44H58N10O7/c1-48(2)43(58)38-27-33-25-32(31-6-4-15-52(29-31)40(56)11-16-53(46)17-13-45)26-34(41(33)61-38)28-51-20-18-50(19-21-51)14-5-22-60-23-12-30-7-8-35-37(24-30)49(3)44(59)54(35)36-9-10-39(55)47-42(36)57/h6-8,13,17,24-27,36H,4-5,9-12,14-16,18-23,28-29,45-46H2,1-3H3,(H,47,55,57)/b17-13-.

What are the key properties of 5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-[[4-[3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]propyl]piperazin-1-yl]methyl]-N,N-dimethyl-1-benzofuran-2-carboxamide?

5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-[[4-[3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]propyl]piperazin-1-yl]methyl]-N,N-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 839.01 g/mol, XLogP of 2.14, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-7-[[4-[3-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethoxy]propyl]piperazin-1-yl]methyl]-N,N-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 176933339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).