N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylpentan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide

C32H44FN3O3 — CID 11226457

About N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylpentan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide

N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylpentan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide (PubChem CID 11226457) has the molecular formula C32H44FN3O3 and a molecular weight of 537.72 g/mol. Its IUPAC name is N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylpentan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylpentan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide
• PubChem CID: 11226457
• Molecular Formula: C32H44FN3O3
• Molecular Weight: 537.72 g/mol
• Exact Mass: 537.34
• IUPAC Name: N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylpentan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CC(C)C)CN2CCc3cc(F)ccc32)c1
• InChI: InChI=1S/C32H44FN3O3/c1-22(2)18-27(21-36-17-16-24-19-26(33)13-15-30(24)36)34-32(38)29(14-12-23-8-5-4-6-9-23)35-31(37)25-10-7-11-28(20-25)39-3/h7,10-11,13,15,19-20,22-23,27,29H,4-6,8-9,12,14,16-18,21H2,1-3H3,(H,34,38)(H,35,37)/t27-,29-/m0/s1
• InChIKey: GSQKCXDZNXYUKT-YTMVLYRLSA-N
• XLogP: 5.89
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.72
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylpentan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide (CID 11226457) is N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylpentan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide.

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

The canonical SMILES for N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylpentan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CC(C)C)CN2CCc3cc(F)ccc32)c1.

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

The InChIKey is GSQKCXDZNXYUKT-YTMVLYRLSA-N. The full InChI is InChI=1S/C32H44FN3O3/c1-22(2)18-27(21-36-17-16-24-19-26(33)13-15-30(24)36)34-32(38)29(14-12-23-8-5-4-6-9-23)35-31(37)25-10-7-11-28(20-25)39-3/h7,10-11,13,15,19-20,22-23,27,29H,4-6,8-9,12,14,16-18,21H2,1-3H3,(H,34,38)(H,35,37)/t27-,29-/m0/s1.

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

N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylpentan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide has a molecular weight of 537.72 g/mol, XLogP of 5.89, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylpentan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 11226457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).