4-[3-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylbenzamide

C39H49N7O6 — CID 161278176

About 4-[3-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylbenzamide

4-[3-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylbenzamide (PubChem CID 161278176) has the molecular formula C39H49N7O6 and a molecular weight of 711.86 g/mol. Its IUPAC name is 4-[3-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylbenzamide
• PubChem CID: 161278176
• Molecular Formula: C39H49N7O6
• Molecular Weight: 711.86 g/mol
• Exact Mass: 711.37
• IUPAC Name: 4-[3-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylbenzamide
• SMILES: Cc1cc(C(=O)NCCOCCOCCO)ccc1-c1cccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)c1
• InChI: InChI=1S/C39H49N7O6/c1-26-21-32(38(49)41-15-17-51-19-20-52-18-16-47)11-14-35(26)31-4-2-3-28(22-31)23-33(24-36(48)29-7-5-27(25-40)6-8-29)39(50)42-34-12-9-30(10-13-34)37-43-45-46-44-37/h2-4,9-14,21-22,27,29,33,47H,5-8,15-20,23-25,40H2,1H3,(H,41,49)(H,42,50)(H,43,44,45,46)/t27?,29?,33-/m1/s1
• InChIKey: VESJNOGEBBJILV-JTHIIOPFSA-N
• XLogP: 4.12
• TPSA: 194.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.86
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylbenzamide?

The IUPAC name of 4-[3-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylbenzamide (CID 161278176) is 4-[3-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylbenzamide.

What is the SMILES notation for 4-[3-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylbenzamide?

The canonical SMILES for 4-[3-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylbenzamide is Cc1cc(C(=O)NCCOCCOCCO)ccc1-c1cccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)c1.

What is the InChIKey of 4-[3-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylbenzamide?

The InChIKey is VESJNOGEBBJILV-JTHIIOPFSA-N. The full InChI is InChI=1S/C39H49N7O6/c1-26-21-32(38(49)41-15-17-51-19-20-52-18-16-47)11-14-35(26)31-4-2-3-28(22-31)23-33(24-36(48)29-7-5-27(25-40)6-8-29)39(50)42-34-12-9-30(10-13-34)37-43-45-46-44-37/h2-4,9-14,21-22,27,29,33,47H,5-8,15-20,23-25,40H2,1H3,(H,41,49)(H,42,50)(H,43,44,45,46)/t27?,29?,33-/m1/s1.

What are the key properties of 4-[3-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylbenzamide?

4-[3-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylbenzamide has a molecular weight of 711.86 g/mol, XLogP of 4.12, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylbenzamide is sourced from PubChem (CID 161278176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).