5-[3-[1-[1-(2-amino-3-methylbutanoyl)pyrrolidine-3-carbonyl]-2-(cyclobutylmethyl)-2,3,4,7-tetrahydroazepin-6-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C29H40FN5O6S — CID 172607909

About 5-[3-[1-[1-(2-amino-3-methylbutanoyl)pyrrolidine-3-carbonyl]-2-(cyclobutylmethyl)-2,3,4,7-tetrahydroazepin-6-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[3-[1-[1-(2-amino-3-methylbutanoyl)pyrrolidine-3-carbonyl]-2-(cyclobutylmethyl)-2,3,4,7-tetrahydroazepin-6-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 172607909) has the molecular formula C29H40FN5O6S and a molecular weight of 605.73 g/mol. Its IUPAC name is 5-[3-[1-[1-(2-amino-3-methylbutanoyl)pyrrolidine-3-carbonyl]-2-(cyclobutylmethyl)-2,3,4,7-tetrahydroazepin-6-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[3-[1-[1-(2-amino-3-methylbutanoyl)pyrrolidine-3-carbonyl]-2-(cyclobutylmethyl)-2,3,4,7-tetrahydroazepin-6-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• PubChem CID: 172607909
• Molecular Formula: C29H40FN5O6S
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.27
• IUPAC Name: 5-[3-[1-[1-(2-amino-3-methylbutanoyl)pyrrolidine-3-carbonyl]-2-(cyclobutylmethyl)-2,3,4,7-tetrahydroazepin-6-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• SMILES: CC(C)C(N)C(=O)N1CCC(C(=O)N2CC(c3ccc(O)c(N4CC(=O)NS4(=O)=O)c3F)=CCCC2CC2CCC2)C1
• InChI: InChI=1S/C29H40FN5O6S/c1-17(2)26(31)29(39)33-12-11-20(14-33)28(38)34-15-19(7-4-8-21(34)13-18-5-3-6-18)22-9-10-23(36)27(25(22)30)35-16-24(37)32-42(35,40)41/h7,9-10,17-18,20-21,26,36H,3-6,8,11-16,31H2,1-2H3,(H,32,37)
• InChIKey: MTDXDWOUZSXECT-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 153.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[1-(2-amino-3-methylbutanoyl)pyrrolidine-3-carbonyl]-2-(cyclobutylmethyl)-2,3,4,7-tetrahydroazepin-6-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The IUPAC name of 5-[3-[1-[1-(2-amino-3-methylbutanoyl)pyrrolidine-3-carbonyl]-2-(cyclobutylmethyl)-2,3,4,7-tetrahydroazepin-6-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 172607909) is 5-[3-[1-[1-(2-amino-3-methylbutanoyl)pyrrolidine-3-carbonyl]-2-(cyclobutylmethyl)-2,3,4,7-tetrahydroazepin-6-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

What is the SMILES notation for 5-[3-[1-[1-(2-amino-3-methylbutanoyl)pyrrolidine-3-carbonyl]-2-(cyclobutylmethyl)-2,3,4,7-tetrahydroazepin-6-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The canonical SMILES for 5-[3-[1-[1-(2-amino-3-methylbutanoyl)pyrrolidine-3-carbonyl]-2-(cyclobutylmethyl)-2,3,4,7-tetrahydroazepin-6-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)C(N)C(=O)N1CCC(C(=O)N2CC(c3ccc(O)c(N4CC(=O)NS4(=O)=O)c3F)=CCCC2CC2CCC2)C1.

What is the InChIKey of 5-[3-[1-[1-(2-amino-3-methylbutanoyl)pyrrolidine-3-carbonyl]-2-(cyclobutylmethyl)-2,3,4,7-tetrahydroazepin-6-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The InChIKey is MTDXDWOUZSXECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN5O6S/c1-17(2)26(31)29(39)33-12-11-20(14-33)28(38)34-15-19(7-4-8-21(34)13-18-5-3-6-18)22-9-10-23(36)27(25(22)30)35-16-24(37)32-42(35,40)41/h7,9-10,17-18,20-21,26,36H,3-6,8,11-16,31H2,1-2H3,(H,32,37).

What are the key properties of 5-[3-[1-[1-(2-amino-3-methylbutanoyl)pyrrolidine-3-carbonyl]-2-(cyclobutylmethyl)-2,3,4,7-tetrahydroazepin-6-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

5-[3-[1-[1-(2-amino-3-methylbutanoyl)pyrrolidine-3-carbonyl]-2-(cyclobutylmethyl)-2,3,4,7-tetrahydroazepin-6-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 605.73 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-[1-(2-amino-3-methylbutanoyl)pyrrolidine-3-carbonyl]-2-(cyclobutylmethyl)-2,3,4,7-tetrahydroazepin-6-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 172607909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).