N-[(2S)-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide

C28H38FN3O5S — CID 23648355

About N-[(2S)-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide

N-[(2S)-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide (PubChem CID 23648355) has the molecular formula C28H38FN3O5S and a molecular weight of 547.69 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide
• PubChem CID: 23648355
• Molecular Formula: C28H38FN3O5S
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.25
• IUPAC Name: N-[(2S)-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CCS(C)(=O)=O)CN2CCc3cc(F)ccc32)c1
• InChI: InChI=1S/C28H38FN3O5S/c1-28(2,3)17-24(31-26(33)20-7-6-8-23(16-20)37-4)27(34)30-22(12-14-38(5,35)36)18-32-13-11-19-15-21(29)9-10-25(19)32/h6-10,15-16,22,24H,11-14,17-18H2,1-5H3,(H,30,34)(H,31,33)/t22-,24-/m0/s1
• InChIKey: CFYHMIZKUOLIBJ-UPVQGACJSA-N
• XLogP: 3.35
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide (CID 23648355) is N-[(2S)-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CCS(C)(=O)=O)CN2CCc3cc(F)ccc32)c1.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide?

The InChIKey is CFYHMIZKUOLIBJ-UPVQGACJSA-N. The full InChI is InChI=1S/C28H38FN3O5S/c1-28(2,3)17-24(31-26(33)20-7-6-8-23(16-20)37-4)27(34)30-22(12-14-38(5,35)36)18-32-13-11-19-15-21(29)9-10-25(19)32/h6-10,15-16,22,24H,11-14,17-18H2,1-5H3,(H,30,34)(H,31,33)/t22-,24-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide?

N-[(2S)-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide has a molecular weight of 547.69 g/mol, XLogP of 3.35, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 23648355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).