benzyl 3-[[1-[3-[4-amino-3-(naphthalen-2-ylmethyl)-4-oxobutanoyl]azetidin-1-yl]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate

C40H49N3O7 — CID 162259767

About benzyl 3-[[1-[3-[4-amino-3-(naphthalen-2-ylmethyl)-4-oxobutanoyl]azetidin-1-yl]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate

benzyl 3-[[1-[3-[4-amino-3-(naphthalen-2-ylmethyl)-4-oxobutanoyl]azetidin-1-yl]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate (PubChem CID 162259767) has the molecular formula C40H49N3O7 and a molecular weight of 683.85 g/mol. Its IUPAC name is benzyl 3-[[1-[3-[4-amino-3-(naphthalen-2-ylmethyl)-4-oxobutanoyl]azetidin-1-yl]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate.

Molecular Properties

• Compound Name: benzyl 3-[[1-[3-[4-amino-3-(naphthalen-2-ylmethyl)-4-oxobutanoyl]azetidin-1-yl]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate
• PubChem CID: 162259767
• Molecular Formula: C40H49N3O7
• Molecular Weight: 683.85 g/mol
• Exact Mass: 683.36
• IUPAC Name: benzyl 3-[[1-[3-[4-amino-3-(naphthalen-2-ylmethyl)-4-oxobutanoyl]azetidin-1-yl]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate
• SMILES: CCC(C)C(NC(=O)C(CC(=O)OCc1ccccc1)CC(C)C)C(=O)C(=O)N1CC(C(=O)CC(Cc2ccc3ccccc3c2)C(N)=O)C1
• InChI: InChI=1S/C40H49N3O7/c1-5-26(4)36(42-39(48)32(17-25(2)3)21-35(45)50-24-27-11-7-6-8-12-27)37(46)40(49)43-22-33(23-43)34(44)20-31(38(41)47)19-28-15-16-29-13-9-10-14-30(29)18-28/h6-16,18,25-26,31-33,36H,5,17,19-24H2,1-4H3,(H2,41,47)(H,42,48)
• InChIKey: ZZBRUCMHWFMPSX-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 152.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.85
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[1-[3-[4-amino-3-(naphthalen-2-ylmethyl)-4-oxobutanoyl]azetidin-1-yl]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate?

The IUPAC name of benzyl 3-[[1-[3-[4-amino-3-(naphthalen-2-ylmethyl)-4-oxobutanoyl]azetidin-1-yl]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate (CID 162259767) is benzyl 3-[[1-[3-[4-amino-3-(naphthalen-2-ylmethyl)-4-oxobutanoyl]azetidin-1-yl]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate.

What is the SMILES notation for benzyl 3-[[1-[3-[4-amino-3-(naphthalen-2-ylmethyl)-4-oxobutanoyl]azetidin-1-yl]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate?

The canonical SMILES for benzyl 3-[[1-[3-[4-amino-3-(naphthalen-2-ylmethyl)-4-oxobutanoyl]azetidin-1-yl]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate is CCC(C)C(NC(=O)C(CC(=O)OCc1ccccc1)CC(C)C)C(=O)C(=O)N1CC(C(=O)CC(Cc2ccc3ccccc3c2)C(N)=O)C1.

What is the InChIKey of benzyl 3-[[1-[3-[4-amino-3-(naphthalen-2-ylmethyl)-4-oxobutanoyl]azetidin-1-yl]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate?

The InChIKey is ZZBRUCMHWFMPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N3O7/c1-5-26(4)36(42-39(48)32(17-25(2)3)21-35(45)50-24-27-11-7-6-8-12-27)37(46)40(49)43-22-33(23-43)34(44)20-31(38(41)47)19-28-15-16-29-13-9-10-14-30(29)18-28/h6-16,18,25-26,31-33,36H,5,17,19-24H2,1-4H3,(H2,41,47)(H,42,48).

What are the key properties of benzyl 3-[[1-[3-[4-amino-3-(naphthalen-2-ylmethyl)-4-oxobutanoyl]azetidin-1-yl]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate?

benzyl 3-[[1-[3-[4-amino-3-(naphthalen-2-ylmethyl)-4-oxobutanoyl]azetidin-1-yl]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate has a molecular weight of 683.85 g/mol, XLogP of 4.80, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[1-[3-[4-amino-3-(naphthalen-2-ylmethyl)-4-oxobutanoyl]azetidin-1-yl]-4-methyl-1,2-dioxohexan-3-yl]carbamoyl]-5-methylhexanoate is sourced from PubChem (CID 162259767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).