5-(2-aminoethyl)-N-benzhydryl-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-7-oxo-8-azatricyclo[6.3.0.01,3]undecane-9-carboxamide

C36H43N5O3 — CID 148508035

About 5-(2-aminoethyl)-N-benzhydryl-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-7-oxo-8-azatricyclo[6.3.0.01,3]undecane-9-carboxamide

5-(2-aminoethyl)-N-benzhydryl-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-7-oxo-8-azatricyclo[6.3.0.01,3]undecane-9-carboxamide (PubChem CID 148508035) has the molecular formula C36H43N5O3 and a molecular weight of 593.77 g/mol. Its IUPAC name is 5-(2-aminoethyl)-N-benzhydryl-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-7-oxo-8-azatricyclo[6.3.0.01,3]undecane-9-carboxamide.

Molecular Properties

• Compound Name: 5-(2-aminoethyl)-N-benzhydryl-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-7-oxo-8-azatricyclo[6.3.0.01,3]undecane-9-carboxamide
• PubChem CID: 148508035
• Molecular Formula: C36H43N5O3
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.34
• IUPAC Name: 5-(2-aminoethyl)-N-benzhydryl-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-7-oxo-8-azatricyclo[6.3.0.01,3]undecane-9-carboxamide
• SMILES: CNC(Cc1ccccc1)C(=O)NC1C(=O)N2C(C(=O)NC(c3ccccc3)c3ccccc3)CCC23CC3CC1CCN
• InChI: InChI=1S/C36H43N5O3/c1-38-29(21-24-11-5-2-6-12-24)33(42)40-32-27(18-20-37)22-28-23-36(28)19-17-30(41(36)35(32)44)34(43)39-31(25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-16,27-32,38H,17-23,37H2,1H3,(H,39,43)(H,40,42)
• InChIKey: XZCTYSJRVFDYCF-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 116.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-N-benzhydryl-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-7-oxo-8-azatricyclo[6.3.0.01,3]undecane-9-carboxamide?

The IUPAC name of 5-(2-aminoethyl)-N-benzhydryl-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-7-oxo-8-azatricyclo[6.3.0.01,3]undecane-9-carboxamide (CID 148508035) is 5-(2-aminoethyl)-N-benzhydryl-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-7-oxo-8-azatricyclo[6.3.0.01,3]undecane-9-carboxamide.

What is the SMILES notation for 5-(2-aminoethyl)-N-benzhydryl-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-7-oxo-8-azatricyclo[6.3.0.01,3]undecane-9-carboxamide?

The canonical SMILES for 5-(2-aminoethyl)-N-benzhydryl-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-7-oxo-8-azatricyclo[6.3.0.01,3]undecane-9-carboxamide is CNC(Cc1ccccc1)C(=O)NC1C(=O)N2C(C(=O)NC(c3ccccc3)c3ccccc3)CCC23CC3CC1CCN.

What is the InChIKey of 5-(2-aminoethyl)-N-benzhydryl-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-7-oxo-8-azatricyclo[6.3.0.01,3]undecane-9-carboxamide?

The InChIKey is XZCTYSJRVFDYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O3/c1-38-29(21-24-11-5-2-6-12-24)33(42)40-32-27(18-20-37)22-28-23-36(28)19-17-30(41(36)35(32)44)34(43)39-31(25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-16,27-32,38H,17-23,37H2,1H3,(H,39,43)(H,40,42).

What are the key properties of 5-(2-aminoethyl)-N-benzhydryl-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-7-oxo-8-azatricyclo[6.3.0.01,3]undecane-9-carboxamide?

5-(2-aminoethyl)-N-benzhydryl-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-7-oxo-8-azatricyclo[6.3.0.01,3]undecane-9-carboxamide has a molecular weight of 593.77 g/mol, XLogP of 3.33, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-aminoethyl)-N-benzhydryl-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-7-oxo-8-azatricyclo[6.3.0.01,3]undecane-9-carboxamide is sourced from PubChem (CID 148508035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).