2-amino-8-[1-[[6-[2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoylamino]methyl]-1,3-dioxane-5-carbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide

C44H55N9O9 — CID 171479251

About 2-amino-8-[1-[[6-[2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoylamino]methyl]-1,3-dioxane-5-carbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[1-[[6-[2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoylamino]methyl]-1,3-dioxane-5-carbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide (PubChem CID 171479251) has the molecular formula C44H55N9O9 and a molecular weight of 853.98 g/mol. Its IUPAC name is 2-amino-8-[1-[[6-[2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoylamino]methyl]-1,3-dioxane-5-carbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-8-[1-[[6-[2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoylamino]methyl]-1,3-dioxane-5-carbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide
• PubChem CID: 171479251
• Molecular Formula: C44H55N9O9
• Molecular Weight: 853.98 g/mol
• Exact Mass: 853.41
• IUPAC Name: 2-amino-8-[1-[[6-[2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoylamino]methyl]-1,3-dioxane-5-carbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide
• SMILES: CCCN(CCO)C(=O)C1=Cc2ccc(C3(C(=O)Nc4cnc5c(c4)CN(C(=O)C4COC(CNC(=O)CCN(C)CCN6C(=O)C=CC6=O)OC4)CC5)CC3)cc2N=C(N)C1
• InChI: InChI=1S/C44H55N9O9/c1-3-12-51(17-18-54)41(58)29-19-28-4-5-32(22-35(28)49-36(45)21-29)44(10-11-44)43(60)48-33-20-30-25-52(14-8-34(30)46-23-33)42(59)31-26-61-40(62-27-31)24-47-37(55)9-13-50(2)15-16-53-38(56)6-7-39(53)57/h4-7,19-20,22-23,31,40,54H,3,8-18,21,24-27H2,1-2H3,(H2,45,49)(H,47,55)(H,48,60)
• InChIKey: XGJIECIZNLQABU-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 229.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.98
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[1-[[6-[2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoylamino]methyl]-1,3-dioxane-5-carbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide?

The IUPAC name of 2-amino-8-[1-[[6-[2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoylamino]methyl]-1,3-dioxane-5-carbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide (CID 171479251) is 2-amino-8-[1-[[6-[2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoylamino]methyl]-1,3-dioxane-5-carbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-amino-8-[1-[[6-[2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoylamino]methyl]-1,3-dioxane-5-carbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-amino-8-[1-[[6-[2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoylamino]methyl]-1,3-dioxane-5-carbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide is CCCN(CCO)C(=O)C1=Cc2ccc(C3(C(=O)Nc4cnc5c(c4)CN(C(=O)C4COC(CNC(=O)CCN(C)CCN6C(=O)C=CC6=O)OC4)CC5)CC3)cc2N=C(N)C1.

What is the InChIKey of 2-amino-8-[1-[[6-[2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoylamino]methyl]-1,3-dioxane-5-carbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide?

The InChIKey is XGJIECIZNLQABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N9O9/c1-3-12-51(17-18-54)41(58)29-19-28-4-5-32(22-35(28)49-36(45)21-29)44(10-11-44)43(60)48-33-20-30-25-52(14-8-34(30)46-23-33)42(59)31-26-61-40(62-27-31)24-47-37(55)9-13-50(2)15-16-53-38(56)6-7-39(53)57/h4-7,19-20,22-23,31,40,54H,3,8-18,21,24-27H2,1-2H3,(H2,45,49)(H,47,55)(H,48,60).

What are the key properties of 2-amino-8-[1-[[6-[2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoylamino]methyl]-1,3-dioxane-5-carbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide?

2-amino-8-[1-[[6-[2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoylamino]methyl]-1,3-dioxane-5-carbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 853.98 g/mol, XLogP of 1.00, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[1-[[6-[2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]propanoylamino]methyl]-1,3-dioxane-5-carbonyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]cyclopropyl]-N-(2-hydroxyethyl)-N-propyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 171479251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).