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

C35H42FN3O3 — CID 23648350

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

N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide (PubChem CID 23648350) has the molecular formula C35H42FN3O3 and a molecular weight of 571.74 g/mol. Its IUPAC name is N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylpropan-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)-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide
• PubChem CID: 23648350
• Molecular Formula: C35H42FN3O3
• Molecular Weight: 571.74 g/mol
• Exact Mass: 571.32
• IUPAC Name: N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](Cc2ccccc2)CN2CCc3cc(F)ccc32)c1
• InChI: InChI=1S/C35H42FN3O3/c1-42-31-14-8-13-28(23-31)34(40)38-32(17-15-25-9-4-2-5-10-25)35(41)37-30(21-26-11-6-3-7-12-26)24-39-20-19-27-22-29(36)16-18-33(27)39/h3,6-8,11-14,16,18,22-23,25,30,32H,2,4-5,9-10,15,17,19-21,24H2,1H3,(H,37,41)(H,38,40)/t30-,32-/m0/s1
• InChIKey: UCNKBMGBJHZFDZ-CDZUIXILSA-N
• XLogP: 6.08
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.74
LogP ≤ 5	6.08
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)-3-phenylpropan-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)-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide (CID 23648350) is N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylpropan-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)-3-phenylpropan-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)-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](Cc2ccccc2)CN2CCc3cc(F)ccc32)c1.

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

The InChIKey is UCNKBMGBJHZFDZ-CDZUIXILSA-N. The full InChI is InChI=1S/C35H42FN3O3/c1-42-31-14-8-13-28(23-31)34(40)38-32(17-15-25-9-4-2-5-10-25)35(41)37-30(21-26-11-6-3-7-12-26)24-39-20-19-27-22-29(36)16-18-33(27)39/h3,6-8,11-14,16,18,22-23,25,30,32H,2,4-5,9-10,15,17,19-21,24H2,1H3,(H,37,41)(H,38,40)/t30-,32-/m0/s1.

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

N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide has a molecular weight of 571.74 g/mol, XLogP of 6.08, 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)-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 23648350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).