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

C34H40FN3O3 — CID 11295906

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

N-[(2S)-4-cyclohexyl-1-[[(1S)-2-(5-fluoro-2,3-dihydroindol-1-yl)-1-phenylethyl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide (PubChem CID 11295906) has the molecular formula C34H40FN3O3 and a molecular weight of 557.71 g/mol. Its IUPAC name is N-[(2S)-4-cyclohexyl-1-[[(1S)-2-(5-fluoro-2,3-dihydroindol-1-yl)-1-phenylethyl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-4-cyclohexyl-1-[[(1S)-2-(5-fluoro-2,3-dihydroindol-1-yl)-1-phenylethyl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide
• PubChem CID: 11295906
• Molecular Formula: C34H40FN3O3
• Molecular Weight: 557.71 g/mol
• Exact Mass: 557.31
• IUPAC Name: N-[(2S)-4-cyclohexyl-1-[[(1S)-2-(5-fluoro-2,3-dihydroindol-1-yl)-1-phenylethyl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H](CN2CCc3cc(F)ccc32)c2ccccc2)c1
• InChI: InChI=1S/C34H40FN3O3/c1-41-29-14-8-13-27(22-29)33(39)36-30(17-15-24-9-4-2-5-10-24)34(40)37-31(25-11-6-3-7-12-25)23-38-20-19-26-21-28(35)16-18-32(26)38/h3,6-8,11-14,16,18,21-22,24,30-31H,2,4-5,9-10,15,17,19-20,23H2,1H3,(H,36,39)(H,37,40)/t30-,31+/m0/s1
• InChIKey: CJWOAEZXWVCWLU-IOWSJCHKSA-N
• XLogP: 6.21
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.71
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-4-cyclohexyl-1-[[(1S)-2-(5-fluoro-2,3-dihydroindol-1-yl)-1-phenylethyl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide (CID 11295906) is N-[(2S)-4-cyclohexyl-1-[[(1S)-2-(5-fluoro-2,3-dihydroindol-1-yl)-1-phenylethyl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide.

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

The canonical SMILES for N-[(2S)-4-cyclohexyl-1-[[(1S)-2-(5-fluoro-2,3-dihydroindol-1-yl)-1-phenylethyl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H](CN2CCc3cc(F)ccc32)c2ccccc2)c1.

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

The InChIKey is CJWOAEZXWVCWLU-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H40FN3O3/c1-41-29-14-8-13-27(22-29)33(39)36-30(17-15-24-9-4-2-5-10-24)34(40)37-31(25-11-6-3-7-12-25)23-38-20-19-26-21-28(35)16-18-32(26)38/h3,6-8,11-14,16,18,21-22,24,30-31H,2,4-5,9-10,15,17,19-20,23H2,1H3,(H,36,39)(H,37,40)/t30-,31+/m0/s1.

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

N-[(2S)-4-cyclohexyl-1-[[(1S)-2-(5-fluoro-2,3-dihydroindol-1-yl)-1-phenylethyl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide has a molecular weight of 557.71 g/mol, XLogP of 6.21, 11 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-[[(1S)-2-(5-fluoro-2,3-dihydroindol-1-yl)-1-phenylethyl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 11295906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).