2-amino-8-N-[5-[[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide

C43H50N8O6 — CID 138492326

About 2-amino-8-N-[5-[[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide

2-amino-8-N-[5-[[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (PubChem CID 138492326) has the molecular formula C43H50N8O6 and a molecular weight of 774.92 g/mol. Its IUPAC name is 2-amino-8-N-[5-[[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.

Molecular Properties

• Compound Name: 2-amino-8-N-[5-[[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
• PubChem CID: 138492326
• Molecular Formula: C43H50N8O6
• Molecular Weight: 774.92 g/mol
• Exact Mass: 774.39
• IUPAC Name: 2-amino-8-N-[5-[[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
• SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)C(Cc4ccccc4)NC(=O)CCCCCN4C(=O)C=CC4=O)c3)cc2N=C(N)C1
• InChI: InChI=1S/C43H50N8O6/c1-3-18-50(19-4-2)43(57)33-23-31-14-15-32(24-35(31)48-37(44)25-33)41(55)47-34-21-30(26-45-28-34)27-46-42(56)36(22-29-11-7-5-8-12-29)49-38(52)13-9-6-10-20-51-39(53)16-17-40(51)54/h5,7-8,11-12,14-17,21,23-24,26,28,36H,3-4,6,9-10,13,18-20,22,25,27H2,1-2H3,(H2,44,48)(H,46,56)(H,47,55)(H,49,52)
• InChIKey: MIQSRSJLEFAKID-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 196.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.92
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-N-[5-[[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?

The IUPAC name of 2-amino-8-N-[5-[[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (CID 138492326) is 2-amino-8-N-[5-[[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.

What is the SMILES notation for 2-amino-8-N-[5-[[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?

The canonical SMILES for 2-amino-8-N-[5-[[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CNC(=O)C(Cc4ccccc4)NC(=O)CCCCCN4C(=O)C=CC4=O)c3)cc2N=C(N)C1.

What is the InChIKey of 2-amino-8-N-[5-[[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?

The InChIKey is MIQSRSJLEFAKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N8O6/c1-3-18-50(19-4-2)43(57)33-23-31-14-15-32(24-35(31)48-37(44)25-33)41(55)47-34-21-30(26-45-28-34)27-46-42(56)36(22-29-11-7-5-8-12-29)49-38(52)13-9-6-10-20-51-39(53)16-17-40(51)54/h5,7-8,11-12,14-17,21,23-24,26,28,36H,3-4,6,9-10,13,18-20,22,25,27H2,1-2H3,(H2,44,48)(H,46,56)(H,47,55)(H,49,52).

What are the key properties of 2-amino-8-N-[5-[[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?

2-amino-8-N-[5-[[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide has a molecular weight of 774.92 g/mol, XLogP of 4.59, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-N-[5-[[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is sourced from PubChem (CID 138492326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).