[2-[2-[1-[2-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethoxy]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate

C53H61N7O13 — CID 175557735

About [2-[2-[1-[2-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethoxy]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate

[2-[2-[1-[2-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethoxy]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 175557735) has the molecular formula C53H61N7O13 and a molecular weight of 1004.11 g/mol. Its IUPAC name is [2-[2-[1-[2-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethoxy]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

• Compound Name: [2-[2-[1-[2-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethoxy]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
• PubChem CID: 175557735
• Molecular Formula: C53H61N7O13
• Molecular Weight: 1004.11 g/mol
• Exact Mass: 1003.43
• IUPAC Name: [2-[2-[1-[2-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethoxy]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
• SMILES: CCCN(CCO)C(=O)C1=Cc2ccc(C3(C(=O)Nc4cnc5c(c4)CN(CCOC(=O)C(Cc4ccccc4)OC(=O)COC(=O)COC(=O)CCCCCN4C(=O)C=CC4=O)CC5)CC3)cc2N=C(N)C1
• InChI: InChI=1S/C53H61N7O13/c1-2-19-59(22-24-61)50(67)37-27-36-12-13-39(30-42(36)57-44(54)29-37)53(17-18-53)52(69)56-40-28-38-32-58(21-16-41(38)55-31-40)23-25-70-51(68)43(26-35-9-5-3-6-10-35)73-49(66)34-72-48(65)33-71-47(64)11-7-4-8-20-60-45(62)14-15-46(60)63/h3,5-6,9-10,12-15,27-28,30-31,43,61H,2,4,7-8,11,16-26,29,32-34H2,1H3,(H2,54,57)(H,56,69)
• InChIKey: POUMXBIRVNCESM-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 266.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.11
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[1-[2-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethoxy]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?

The IUPAC name of [2-[2-[1-[2-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethoxy]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 175557735) is [2-[2-[1-[2-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethoxy]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate.

What is the SMILES notation for [2-[2-[1-[2-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethoxy]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?

The canonical SMILES for [2-[2-[1-[2-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethoxy]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate is CCCN(CCO)C(=O)C1=Cc2ccc(C3(C(=O)Nc4cnc5c(c4)CN(CCOC(=O)C(Cc4ccccc4)OC(=O)COC(=O)COC(=O)CCCCCN4C(=O)C=CC4=O)CC5)CC3)cc2N=C(N)C1.

What is the InChIKey of [2-[2-[1-[2-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethoxy]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?

The InChIKey is POUMXBIRVNCESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61N7O13/c1-2-19-59(22-24-61)50(67)37-27-36-12-13-39(30-42(36)57-44(54)29-37)53(17-18-53)52(69)56-40-28-38-32-58(21-16-41(38)55-31-40)23-25-70-51(68)43(26-35-9-5-3-6-10-35)73-49(66)34-72-48(65)33-71-47(64)11-7-4-8-20-60-45(62)14-15-46(60)63/h3,5-6,9-10,12-15,27-28,30-31,43,61H,2,4,7-8,11,16-26,29,32-34H2,1H3,(H2,54,57)(H,56,69).

What are the key properties of [2-[2-[1-[2-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethoxy]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?

[2-[2-[1-[2-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethoxy]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 1004.11 g/mol, XLogP of 3.39, 25 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[1-[2-[3-[[1-[2-amino-4-[2-hydroxyethyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]cyclopropanecarbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethoxy]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 175557735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).