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

C37H44N6O5 — CID 147657985

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

2-amino-8-N-[5-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (PubChem CID 147657985) has the molecular formula C37H44N6O5 and a molecular weight of 652.80 g/mol. Its IUPAC name is 2-amino-8-N-[5-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.

Molecular Properties

• Compound Name: 2-amino-8-N-[5-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
• PubChem CID: 147657985
• Molecular Formula: C37H44N6O5
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.34
• IUPAC Name: 2-amino-8-N-[5-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
• SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)C4CCC(CN5C(=O)C=CC5=O)CC4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C37H44N6O5/c1-3-15-42(16-4-2)37(48)29-18-27-10-11-28(19-31(27)41-33(38)20-29)36(47)40-30-17-25(21-39-22-30)7-12-32(44)26-8-5-24(6-9-26)23-43-34(45)13-14-35(43)46/h10-11,13-14,17-19,21-22,24,26H,3-9,12,15-16,20,23H2,1-2H3,(H2,38,41)(H,40,47)
• InChIKey: GKUAISPOUXCQML-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 155.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-8-N-[5-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (CID 147657985) is 2-amino-8-N-[5-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.

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

The canonical SMILES for 2-amino-8-N-[5-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)C4CCC(CN5C(=O)C=CC5=O)CC4)c3)cc2N=C(N)C1.

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

The InChIKey is GKUAISPOUXCQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O5/c1-3-15-42(16-4-2)37(48)29-18-27-10-11-28(19-31(27)41-33(38)20-29)36(47)40-30-17-25(21-39-22-30)7-12-32(44)26-8-5-24(6-9-26)23-43-34(45)13-14-35(43)46/h10-11,13-14,17-19,21-22,24,26H,3-9,12,15-16,20,23H2,1-2H3,(H2,38,41)(H,40,47).

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

2-amino-8-N-[5-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide has a molecular weight of 652.80 g/mol, XLogP of 4.99, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-N-[5-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-3-oxopropyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is sourced from PubChem (CID 147657985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).