3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-6H-thieno[3,2-b]azepin-4-ium-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C47H78N5O17S+ — CID 156731955

About 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-6H-thieno[3,2-b]azepin-4-ium-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-6H-thieno[3,2-b]azepin-4-ium-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 156731955) has the molecular formula C47H78N5O17S+ and a molecular weight of 1017.23 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-6H-thieno[3,2-b]azepin-4-ium-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-6H-thieno[3,2-b]azepin-4-ium-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 156731955
• Molecular Formula: C47H78N5O17S+
• Molecular Weight: 1017.23 g/mol
• Exact Mass: 1016.51
• IUPAC Name: 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-6H-thieno[3,2-b]azepin-4-ium-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: CCCN(OCCNC(=O)OC1CCC1)C(=O)C1=Cc2sc(CC3CN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C3)cc2[NH+]=C(N)C1
• InChI: InChI=1S/C47H77N5O17S/c1-2-9-52(68-12-8-49-47(57)69-39-4-3-5-39)46(56)38-32-42-41(50-43(48)33-38)34-40(70-42)31-37-35-51(36-37)44(53)6-10-58-13-15-60-17-19-62-21-23-64-25-27-66-29-30-67-28-26-65-24-22-63-20-18-61-16-14-59-11-7-45(54)55/h32,34,37,39H,2-31,33,35-36H2,1H3,(H2,48,50)(H,49,57)(H,54,55)/p+1
• InChIKey: AVNZEGKSUWLLGG-UHFFFAOYSA-O
• XLogP: 1.09
• TPSA: 257.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 43
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.23
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-6H-thieno[3,2-b]azepin-4-ium-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-6H-thieno[3,2-b]azepin-4-ium-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 156731955) is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-6H-thieno[3,2-b]azepin-4-ium-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-6H-thieno[3,2-b]azepin-4-ium-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-6H-thieno[3,2-b]azepin-4-ium-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CCCN(OCCNC(=O)OC1CCC1)C(=O)C1=Cc2sc(CC3CN(C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C3)cc2[NH+]=C(N)C1.

What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-6H-thieno[3,2-b]azepin-4-ium-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is AVNZEGKSUWLLGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H77N5O17S/c1-2-9-52(68-12-8-49-47(57)69-39-4-3-5-39)46(56)38-32-42-41(50-43(48)33-38)34-40(70-42)31-37-35-51(36-37)44(53)6-10-58-13-15-60-17-19-62-21-23-64-25-27-66-29-30-67-28-26-65-24-22-63-20-18-61-16-14-59-11-7-45(54)55/h32,34,37,39H,2-31,33,35-36H2,1H3,(H2,48,50)(H,49,57)(H,54,55)/p+1.

What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-6H-thieno[3,2-b]azepin-4-ium-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-6H-thieno[3,2-b]azepin-4-ium-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1017.23 g/mol, XLogP of 1.09, 43 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[5-amino-7-[2-(cyclobutyloxycarbonylamino)ethoxy-propylcarbamoyl]-6H-thieno[3,2-b]azepin-4-ium-2-yl]methyl]azetidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 156731955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).