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

C35H42FN3O4 — CID 69195896

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

N-[(2S)-3-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide (PubChem CID 69195896) has the molecular formula C35H42FN3O4 and a molecular weight of 587.74 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide
• PubChem CID: 69195896
• Molecular Formula: C35H42FN3O4
• Molecular Weight: 587.74 g/mol
• Exact Mass: 587.32
• IUPAC Name: N-[(2S)-3-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](COCc2ccccc2)CN2CCc3cc(F)ccc32)c1
• InChI: InChI=1S/C35H42FN3O4/c1-42-31-14-8-13-28(21-31)34(40)38-32(19-25-9-4-2-5-10-25)35(41)37-30(24-43-23-26-11-6-3-7-12-26)22-39-18-17-27-20-29(36)15-16-33(27)39/h3,6-8,11-16,20-21,25,30,32H,2,4-5,9-10,17-19,22-24H2,1H3,(H,37,41)(H,38,40)/t30-,32+/m1/s1
• InChIKey: KZUQFSNFUFPAIM-BHYZAODMSA-N
• XLogP: 5.67
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.74
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide (CID 69195896) is N-[(2S)-3-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide.

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

The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](COCc2ccccc2)CN2CCc3cc(F)ccc32)c1.

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

The InChIKey is KZUQFSNFUFPAIM-BHYZAODMSA-N. The full InChI is InChI=1S/C35H42FN3O4/c1-42-31-14-8-13-28(21-31)34(40)38-32(19-25-9-4-2-5-10-25)35(41)37-30(24-43-23-26-11-6-3-7-12-26)22-39-18-17-27-20-29(36)15-16-33(27)39/h3,6-8,11-16,20-21,25,30,32H,2,4-5,9-10,17-19,22-24H2,1H3,(H,37,41)(H,38,40)/t30-,32+/m1/s1.

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

N-[(2S)-3-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide has a molecular weight of 587.74 g/mol, XLogP of 5.67, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 69195896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).