2-[8-[(2R)-2-[(3-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid

C28H33FN4O5 — CID 118417523

About 2-[8-[(2R)-2-[(3-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid

2-[8-[(2R)-2-[(3-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid (PubChem CID 118417523) has the molecular formula C28H33FN4O5 and a molecular weight of 524.59 g/mol. Its IUPAC name is 2-[8-[(2R)-2-[(3-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[8-[(2R)-2-[(3-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
• PubChem CID: 118417523
• Molecular Formula: C28H33FN4O5
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.24
• IUPAC Name: 2-[8-[(2R)-2-[(3-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
• SMILES: Cc1cc(F)cc(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(CC(=O)O)CN3c2ccccc2)C(C)C)c1
• InChI: InChI=1S/C28H33FN4O5/c1-18(2)24(30-25(36)20-13-19(3)14-21(29)15-20)26(37)31-11-9-28(10-12-31)27(38)32(16-23(34)35)17-33(28)22-7-5-4-6-8-22/h4-8,13-15,18,24H,9-12,16-17H2,1-3H3,(H,30,36)(H,34,35)/t24-/m1/s1
• InChIKey: IMQZVVIZWRTPGJ-XMMPIXPASA-N
• XLogP: 2.64
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(2R)-2-[(3-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?

The IUPAC name of 2-[8-[(2R)-2-[(3-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid (CID 118417523) is 2-[8-[(2R)-2-[(3-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid.

What is the SMILES notation for 2-[8-[(2R)-2-[(3-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?

The canonical SMILES for 2-[8-[(2R)-2-[(3-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid is Cc1cc(F)cc(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(CC(=O)O)CN3c2ccccc2)C(C)C)c1.

What is the InChIKey of 2-[8-[(2R)-2-[(3-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?

The InChIKey is IMQZVVIZWRTPGJ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33FN4O5/c1-18(2)24(30-25(36)20-13-19(3)14-21(29)15-20)26(37)31-11-9-28(10-12-31)27(38)32(16-23(34)35)17-33(28)22-7-5-4-6-8-22/h4-8,13-15,18,24H,9-12,16-17H2,1-3H3,(H,30,36)(H,34,35)/t24-/m1/s1.

What are the key properties of 2-[8-[(2R)-2-[(3-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid?

2-[8-[(2R)-2-[(3-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid has a molecular weight of 524.59 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[(2R)-2-[(3-fluoro-5-methylbenzoyl)amino]-3-methylbutanoyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid is sourced from PubChem (CID 118417523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).