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

C34H47FN4O4 — CID 11273375

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

N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-morpholin-4-ylbutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide (PubChem CID 11273375) has the molecular formula C34H47FN4O4 and a molecular weight of 594.77 g/mol. Its IUPAC name is N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-morpholin-4-ylbutan-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-morpholin-4-ylbutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide
• PubChem CID: 11273375
• Molecular Formula: C34H47FN4O4
• Molecular Weight: 594.77 g/mol
• Exact Mass: 594.36
• IUPAC Name: N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-morpholin-4-ylbutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CCN2CCOCC2)CN2CCc3cc(F)ccc32)c1
• InChI: InChI=1S/C34H47FN4O4/c1-42-30-9-5-8-27(23-30)33(40)37-31(12-10-25-6-3-2-4-7-25)34(41)36-29(15-16-38-18-20-43-21-19-38)24-39-17-14-26-22-28(35)11-13-32(26)39/h5,8-9,11,13,22-23,25,29,31H,2-4,6-7,10,12,14-21,24H2,1H3,(H,36,41)(H,37,40)/t29-,31-/m0/s1
• InChIKey: BFHDYXSSAAUGPU-SMCANUKXSA-N
• XLogP: 4.56
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.77
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-morpholin-4-ylbutan-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-morpholin-4-ylbutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide (CID 11273375) is N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-morpholin-4-ylbutan-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-morpholin-4-ylbutan-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-morpholin-4-ylbutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CCN2CCOCC2)CN2CCc3cc(F)ccc32)c1.

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

The InChIKey is BFHDYXSSAAUGPU-SMCANUKXSA-N. The full InChI is InChI=1S/C34H47FN4O4/c1-42-30-9-5-8-27(23-30)33(40)37-31(12-10-25-6-3-2-4-7-25)34(41)36-29(15-16-38-18-20-43-21-19-38)24-39-17-14-26-22-28(35)11-13-32(26)39/h5,8-9,11,13,22-23,25,29,31H,2-4,6-7,10,12,14-21,24H2,1H3,(H,36,41)(H,37,40)/t29-,31-/m0/s1.

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

N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-morpholin-4-ylbutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide has a molecular weight of 594.77 g/mol, XLogP of 4.56, 13 rotatable bonds, 2 hydrogen bond donors, and 6 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-morpholin-4-ylbutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 11273375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).