N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C29H39N3O8 — CID 142146229

About N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 142146229) has the molecular formula C29H39N3O8 and a molecular weight of 557.64 g/mol. Its IUPAC name is N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 142146229
• Molecular Formula: C29H39N3O8
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.27
• IUPAC Name: N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• SMILES: COc1ccc(C(C)=O)cc1CC(=O)NC(C(=O)NCC(=O)CNC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(C)C
• InChI: InChI=1S/C29H39N3O8/c1-16(2)23(32-22(35)13-19-12-18(17(3)33)8-9-21(19)39-7)24(36)30-14-20(34)15-31-25(37)29-11-10-28(6,26(38)40-29)27(29,4)5/h8-9,12,16,23H,10-11,13-15H2,1-7H3,(H,30,36)(H,31,37)(H,32,35)
• InChIKey: GPABHJVPCQTCES-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 156.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The IUPAC name of N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 142146229) is N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

What is the SMILES notation for N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The canonical SMILES for N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is COc1ccc(C(C)=O)cc1CC(=O)NC(C(=O)NCC(=O)CNC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(C)C.

What is the InChIKey of N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is GPABHJVPCQTCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O8/c1-16(2)23(32-22(35)13-19-12-18(17(3)33)8-9-21(19)39-7)24(36)30-14-20(34)15-31-25(37)29-11-10-28(6,26(38)40-29)27(29,4)5/h8-9,12,16,23H,10-11,13-15H2,1-7H3,(H,30,36)(H,31,37)(H,32,35).

What are the key properties of N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 557.64 g/mol, XLogP of 1.50, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 142146229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).