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

C36H44FN3O4 — CID 23644740

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

N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide (PubChem CID 23644740) has the molecular formula C36H44FN3O4 and a molecular weight of 601.76 g/mol. Its IUPAC name is N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide
• PubChem CID: 23644740
• Molecular Formula: C36H44FN3O4
• Molecular Weight: 601.76 g/mol
• Exact Mass: 601.33
• IUPAC Name: N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](COCc2ccccc2)CN2CCc3cc(F)ccc32)c1
• InChI: InChI=1S/C36H44FN3O4/c1-43-32-14-8-13-29(22-32)35(41)39-33(17-15-26-9-4-2-5-10-26)36(42)38-31(25-44-24-27-11-6-3-7-12-27)23-40-20-19-28-21-30(37)16-18-34(28)40/h3,6-8,11-14,16,18,21-22,26,31,33H,2,4-5,9-10,15,17,19-20,23-25H2,1H3,(H,38,42)(H,39,41)/t31-,33+/m1/s1
• InChIKey: QSHYUGKPOKSYRN-VTIYRKAUSA-N
• XLogP: 6.06
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.76
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide (CID 23644740) is N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide.

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

The canonical SMILES for N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](COCc2ccccc2)CN2CCc3cc(F)ccc32)c1.

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

The InChIKey is QSHYUGKPOKSYRN-VTIYRKAUSA-N. The full InChI is InChI=1S/C36H44FN3O4/c1-43-32-14-8-13-29(22-32)35(41)39-33(17-15-26-9-4-2-5-10-26)36(42)38-31(25-44-24-27-11-6-3-7-12-27)23-40-20-19-28-21-30(37)16-18-34(28)40/h3,6-8,11-14,16,18,21-22,26,31,33H,2,4-5,9-10,15,17,19-20,23-25H2,1H3,(H,38,42)(H,39,41)/t31-,33+/m1/s1.

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

N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide has a molecular weight of 601.76 g/mol, XLogP of 6.06, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 23644740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).