N-[2-[[1-[2-[3-[[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]anilino]-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide

C42H61N7O9 — CID 123586694

About N-[2-[[1-[2-[3-[[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]anilino]-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide

N-[2-[[1-[2-[3-[[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]anilino]-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 123586694) has the molecular formula C42H61N7O9 and a molecular weight of 807.99 g/mol. Its IUPAC name is N-[2-[[1-[2-[3-[[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]anilino]-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[1-[2-[3-[[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]anilino]-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 123586694
• Molecular Formula: C42H61N7O9
• Molecular Weight: 807.99 g/mol
• Exact Mass: 807.45
• IUPAC Name: N-[2-[[1-[2-[3-[[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]anilino]-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)Nc1ccc(CN2C(=O)C=CC2=O)cc1)OC)N(C)C(=O)CNC(=O)C1C2CCC(C2)N1C
• InChI: InChI=1S/C42H61N7O9/c1-8-25(2)38(47(5)37(54)23-44-42(56)39-28-13-16-30(20-28)46(39)4)32(57-6)21-36(53)48-19-9-10-31(48)40(58-7)26(3)41(55)43-22-33(50)45-29-14-11-27(12-15-29)24-49-34(51)17-18-35(49)52/h11-12,14-15,17-18,25-26,28,30-32,38-40H,8-10,13,16,19-24H2,1-7H3,(H,43,55)(H,44,56)(H,45,50)
• InChIKey: PDFMGKAVQZMHBW-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 187.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	807.99
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[2-[3-[[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]anilino]-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of N-[2-[[1-[2-[3-[[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]anilino]-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 123586694) is N-[2-[[1-[2-[3-[[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]anilino]-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for N-[2-[[1-[2-[3-[[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]anilino]-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for N-[2-[[1-[2-[3-[[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]anilino]-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)Nc1ccc(CN2C(=O)C=CC2=O)cc1)OC)N(C)C(=O)CNC(=O)C1C2CCC(C2)N1C.

What is the InChIKey of N-[2-[[1-[2-[3-[[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]anilino]-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is PDFMGKAVQZMHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61N7O9/c1-8-25(2)38(47(5)37(54)23-44-42(56)39-28-13-16-30(20-28)46(39)4)32(57-6)21-36(53)48-19-9-10-31(48)40(58-7)26(3)41(55)43-22-33(50)45-29-14-11-27(12-15-29)24-49-34(51)17-18-35(49)52/h11-12,14-15,17-18,25-26,28,30-32,38-40H,8-10,13,16,19-24H2,1-7H3,(H,43,55)(H,44,56)(H,45,50).

What are the key properties of N-[2-[[1-[2-[3-[[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]anilino]-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?

N-[2-[[1-[2-[3-[[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]anilino]-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 807.99 g/mol, XLogP of 1.69, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[2-[3-[[2-[4-[(2,5-dioxopyrrol-1-yl)methyl]anilino]-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 123586694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).