benzyl (5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate

C44H42N2O4 — CID 154442880

About benzyl (5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate

benzyl (5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate (PubChem CID 154442880) has the molecular formula C44H42N2O4 and a molecular weight of 662.83 g/mol. Its IUPAC name is benzyl (5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate.

Molecular Properties

• Compound Name: benzyl (5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate
• PubChem CID: 154442880
• Molecular Formula: C44H42N2O4
• Molecular Weight: 662.83 g/mol
• Exact Mass: 662.31
• IUPAC Name: benzyl (5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate
• SMILES: Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)CC(Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C44H42N2O4/c1-30-22-31(2)24-36(23-30)43(48)46(3)41(25-32-18-20-35(21-19-32)34-14-8-5-9-15-34)42(47)27-37(44(49)50-29-33-12-6-4-7-13-33)26-38-28-45-40-17-11-10-16-39(38)40/h4-24,28,37,41,45H,25-27,29H2,1-3H3/t37?,41-/m1/s1
• InChIKey: XQECTUKGFVEWNX-LSBRRTLXSA-N
• XLogP: 8.70
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.83
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl (5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate?

The IUPAC name of benzyl (5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate (CID 154442880) is benzyl (5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate.

What is the SMILES notation for benzyl (5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate?

The canonical SMILES for benzyl (5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate is Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)CC(Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)c1.

What is the InChIKey of benzyl (5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate?

The InChIKey is XQECTUKGFVEWNX-LSBRRTLXSA-N. The full InChI is InChI=1S/C44H42N2O4/c1-30-22-31(2)24-36(23-30)43(48)46(3)41(25-32-18-20-35(21-19-32)34-14-8-5-9-15-34)42(47)27-37(44(49)50-29-33-12-6-4-7-13-33)26-38-28-45-40-17-11-10-16-39(38)40/h4-24,28,37,41,45H,25-27,29H2,1-3H3/t37?,41-/m1/s1.

What are the key properties of benzyl (5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate?

benzyl (5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate has a molecular weight of 662.83 g/mol, XLogP of 8.70, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (5R)-5-[(3,5-dimethylbenzoyl)-methylamino]-2-(1H-indol-3-ylmethyl)-4-oxo-6-(4-phenylphenyl)hexanoate is sourced from PubChem (CID 154442880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).