4-[8-[(2R)-2-[(5-cyclopropyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid

C30H33FN4O6 — CID 118417360

About 4-[8-[(2R)-2-[(5-cyclopropyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid

4-[8-[(2R)-2-[(5-cyclopropyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid (PubChem CID 118417360) has the molecular formula C30H33FN4O6 and a molecular weight of 564.61 g/mol. Its IUPAC name is 4-[8-[(2R)-2-[(5-cyclopropyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[(2R)-2-[(5-cyclopropyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid
• PubChem CID: 118417360
• Molecular Formula: C30H33FN4O6
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.24
• IUPAC Name: 4-[8-[(2R)-2-[(5-cyclopropyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid
• SMILES: CC(C)[C@@H](NC(=O)c1cc(C2CC2)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C30H33FN4O6/c1-17(2)24(32-25(36)22-16-20(18-4-5-18)8-11-23(22)31)26(37)34-14-12-30(13-15-34)28(40)33(3)29(41)35(30)21-9-6-19(7-10-21)27(38)39/h6-11,16-18,24H,4-5,12-15H2,1-3H3,(H,32,36)(H,38,39)/t24-/m1/s1
• InChIKey: LMBIYMSSVZDHLJ-XMMPIXPASA-N
• XLogP: 3.62
• TPSA: 127.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(2R)-2-[(5-cyclopropyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?

The IUPAC name of 4-[8-[(2R)-2-[(5-cyclopropyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid (CID 118417360) is 4-[8-[(2R)-2-[(5-cyclopropyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid.

What is the SMILES notation for 4-[8-[(2R)-2-[(5-cyclopropyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?

The canonical SMILES for 4-[8-[(2R)-2-[(5-cyclopropyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid is CC(C)[C@@H](NC(=O)c1cc(C2CC2)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[8-[(2R)-2-[(5-cyclopropyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?

The InChIKey is LMBIYMSSVZDHLJ-XMMPIXPASA-N. The full InChI is InChI=1S/C30H33FN4O6/c1-17(2)24(32-25(36)22-16-20(18-4-5-18)8-11-23(22)31)26(37)34-14-12-30(13-15-34)28(40)33(3)29(41)35(30)21-9-6-19(7-10-21)27(38)39/h6-11,16-18,24H,4-5,12-15H2,1-3H3,(H,32,36)(H,38,39)/t24-/m1/s1.

What are the key properties of 4-[8-[(2R)-2-[(5-cyclopropyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid?

4-[8-[(2R)-2-[(5-cyclopropyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid has a molecular weight of 564.61 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[(2R)-2-[(5-cyclopropyl-2-fluorobenzoyl)amino]-3-methylbutanoyl]-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl]benzoic acid is sourced from PubChem (CID 118417360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).