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

C31H43FN4O3 — CID 23648356

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

N-[(2S)-1-[[(2S)-5-amino-1-(5-fluoro-2,3-dihydroindol-1-yl)pentan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-3-methoxybenzamide (PubChem CID 23648356) has the molecular formula C31H43FN4O3 and a molecular weight of 538.71 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-5-amino-1-(5-fluoro-2,3-dihydroindol-1-yl)pentan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-5-amino-1-(5-fluoro-2,3-dihydroindol-1-yl)pentan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-3-methoxybenzamide
• PubChem CID: 23648356
• Molecular Formula: C31H43FN4O3
• Molecular Weight: 538.71 g/mol
• Exact Mass: 538.33
• IUPAC Name: N-[(2S)-1-[[(2S)-5-amino-1-(5-fluoro-2,3-dihydroindol-1-yl)pentan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CCCN)CN2CCc3cc(F)ccc32)c1
• InChI: InChI=1S/C31H43FN4O3/c1-39-27-11-5-9-24(20-27)30(37)35-28(14-12-22-7-3-2-4-8-22)31(38)34-26(10-6-17-33)21-36-18-16-23-19-25(32)13-15-29(23)36/h5,9,11,13,15,19-20,22,26,28H,2-4,6-8,10,12,14,16-18,21,33H2,1H3,(H,34,38)(H,35,37)/t26-,28-/m0/s1
• InChIKey: RRABPPFYUOEJGV-XCZPVHLTSA-N
• XLogP: 4.58
• TPSA: 96.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.71
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[[(2S)-5-amino-1-(5-fluoro-2,3-dihydroindol-1-yl)pentan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-3-methoxybenzamide (CID 23648356) is N-[(2S)-1-[[(2S)-5-amino-1-(5-fluoro-2,3-dihydroindol-1-yl)pentan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-3-methoxybenzamide.

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

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

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

The InChIKey is RRABPPFYUOEJGV-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H43FN4O3/c1-39-27-11-5-9-24(20-27)30(37)35-28(14-12-22-7-3-2-4-8-22)31(38)34-26(10-6-17-33)21-36-18-16-23-19-25(32)13-15-29(23)36/h5,9,11,13,15,19-20,22,26,28H,2-4,6-8,10,12,14,16-18,21,33H2,1H3,(H,34,38)(H,35,37)/t26-,28-/m0/s1.

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

N-[(2S)-1-[[(2S)-5-amino-1-(5-fluoro-2,3-dihydroindol-1-yl)pentan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-3-methoxybenzamide has a molecular weight of 538.71 g/mol, XLogP of 4.58, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-5-amino-1-(5-fluoro-2,3-dihydroindol-1-yl)pentan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 23648356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).