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

C31H42FN3O3 — CID 11477975

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

N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide (PubChem CID 11477975) has the molecular formula C31H42FN3O3 and a molecular weight of 523.69 g/mol. Its IUPAC name is N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-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-methylbutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide
• PubChem CID: 11477975
• Molecular Formula: C31H42FN3O3
• Molecular Weight: 523.69 g/mol
• Exact Mass: 523.32
• IUPAC Name: N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H](CN2CCc3cc(F)ccc32)C(C)C)c1
• InChI: InChI=1S/C31H42FN3O3/c1-21(2)28(20-35-17-16-23-18-25(32)13-15-29(23)35)34-31(37)27(14-12-22-8-5-4-6-9-22)33-30(36)24-10-7-11-26(19-24)38-3/h7,10-11,13,15,18-19,21-22,27-28H,4-6,8-9,12,14,16-17,20H2,1-3H3,(H,33,36)(H,34,37)/t27-,28+/m0/s1
• InChIKey: AXSZFOREIDXXLX-WUFINQPMSA-N
• XLogP: 5.50
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.69
LogP ≤ 5	5.50
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-methylbutan-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-methylbutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide (CID 11477975) is N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-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-methylbutan-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-methylbutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H](CN2CCc3cc(F)ccc32)C(C)C)c1.

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

The InChIKey is AXSZFOREIDXXLX-WUFINQPMSA-N. The full InChI is InChI=1S/C31H42FN3O3/c1-21(2)28(20-35-17-16-23-18-25(32)13-15-29(23)35)34-31(37)27(14-12-22-8-5-4-6-9-22)33-30(36)24-10-7-11-26(19-24)38-3/h7,10-11,13,15,18-19,21-22,27-28H,4-6,8-9,12,14,16-17,20H2,1-3H3,(H,33,36)(H,34,37)/t27-,28+/m0/s1.

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

N-[(2S)-4-cyclohexyl-1-[[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide has a molecular weight of 523.69 g/mol, XLogP of 5.50, 11 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-methylbutan-2-yl]amino]-1-oxobutan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 11477975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).