4-[(2S)-8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid

C30H37FN4O5 — CID 118417797

About 4-[(2S)-8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid

4-[(2S)-8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid (PubChem CID 118417797) has the molecular formula C30H37FN4O5 and a molecular weight of 552.65 g/mol. Its IUPAC name is 4-[(2S)-8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2S)-8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid
• PubChem CID: 118417797
• Molecular Formula: C30H37FN4O5
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.27
• IUPAC Name: 4-[(2S)-8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid
• SMILES: CCc1ccc(F)c(C(=O)NC(C(=O)N2CCC3(CC2)C(=O)N(C)[C@@H](C)N3c2ccc(C(=O)O)cc2)C(C)C)c1
• InChI: InChI=1S/C30H37FN4O5/c1-6-20-7-12-24(31)23(17-20)26(36)32-25(18(2)3)27(37)34-15-13-30(14-16-34)29(40)33(5)19(4)35(30)22-10-8-21(9-11-22)28(38)39/h7-12,17-19,25H,6,13-16H2,1-5H3,(H,32,36)(H,38,39)/t19-,25?/m1/s1
• InChIKey: KIYAHTYTVMZFTM-OEPVSBQMSA-N
• XLogP: 3.53
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?

The IUPAC name of 4-[(2S)-8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid (CID 118417797) is 4-[(2S)-8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid.

What is the SMILES notation for 4-[(2S)-8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?

The canonical SMILES for 4-[(2S)-8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid is CCc1ccc(F)c(C(=O)NC(C(=O)N2CCC3(CC2)C(=O)N(C)[C@@H](C)N3c2ccc(C(=O)O)cc2)C(C)C)c1.

What is the InChIKey of 4-[(2S)-8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?

The InChIKey is KIYAHTYTVMZFTM-OEPVSBQMSA-N. The full InChI is InChI=1S/C30H37FN4O5/c1-6-20-7-12-24(31)23(17-20)26(36)32-25(18(2)3)27(37)34-15-13-30(14-16-34)29(40)33(5)19(4)35(30)22-10-8-21(9-11-22)28(38)39/h7-12,17-19,25H,6,13-16H2,1-5H3,(H,32,36)(H,38,39)/t19-,25?/m1/s1.

What are the key properties of 4-[(2S)-8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?

4-[(2S)-8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid has a molecular weight of 552.65 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-8-[2-[(5-ethyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-2,3-dimethyl-4-oxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid is sourced from PubChem (CID 118417797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).