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

C30H40FN3O4 — CID 23648353

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

N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide (PubChem CID 23648353) has the molecular formula C30H40FN3O4 and a molecular weight of 525.67 g/mol. Its IUPAC name is N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxybutan-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-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide
• PubChem CID: 23648353
• Molecular Formula: C30H40FN3O4
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.30
• IUPAC Name: N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CCO)CN2CCc3cc(F)ccc32)c1
• InChI: InChI=1S/C30H40FN3O4/c1-38-26-9-5-8-23(19-26)29(36)33-27(12-10-21-6-3-2-4-7-21)30(37)32-25(15-17-35)20-34-16-14-22-18-24(31)11-13-28(22)34/h5,8-9,11,13,18-19,21,25,27,35H,2-4,6-7,10,12,14-17,20H2,1H3,(H,32,37)(H,33,36)/t25-,27-/m0/s1
• InChIKey: JOSXXJCFANMWHS-BDYUSTAISA-N
• XLogP: 4.22
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxybutan-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-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide (CID 23648353) is N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxybutan-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-hydroxybutan-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-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CCO)CN2CCc3cc(F)ccc32)c1.

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

The InChIKey is JOSXXJCFANMWHS-BDYUSTAISA-N. The full InChI is InChI=1S/C30H40FN3O4/c1-38-26-9-5-8-23(19-26)29(36)33-27(12-10-21-6-3-2-4-7-21)30(37)32-25(15-17-35)20-34-16-14-22-18-24(31)11-13-28(22)34/h5,8-9,11,13,18-19,21,25,27,35H,2-4,6-7,10,12,14-17,20H2,1H3,(H,32,37)(H,33,36)/t25-,27-/m0/s1.

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

N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-4-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide has a molecular weight of 525.67 g/mol, XLogP of 4.22, 12 rotatable bonds, 3 hydrogen bond donors, and 5 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-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 23648353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).