4-tert-butyl-N-[2-[[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide

C32H39F2N3O3 — CID 58966657

About 4-tert-butyl-N-[2-[[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide

4-tert-butyl-N-[2-[[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide (PubChem CID 58966657) has the molecular formula C32H39F2N3O3 and a molecular weight of 551.68 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-[[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
• PubChem CID: 58966657
• Molecular Formula: C32H39F2N3O3
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.30
• IUPAC Name: 4-tert-butyl-N-[2-[[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
• SMILES: CCc1cccc(CNC[C@H](O)C(Cc2cc(F)cc(F)c2)NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C32H39F2N3O3/c1-5-21-7-6-8-22(13-21)18-35-19-29(38)28(16-23-14-26(33)17-27(34)15-23)37-30(39)20-36-31(40)24-9-11-25(12-10-24)32(2,3)4/h6-15,17,28-29,35,38H,5,16,18-20H2,1-4H3,(H,36,40)(H,37,39)/t28?,29-/m0/s1
• InChIKey: MQOYIELUTKPKJC-XIJSCUBXSA-N
• XLogP: 4.43
• TPSA: 90.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[2-[[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide (CID 58966657) is 4-tert-butyl-N-[2-[[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[2-[[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[2-[[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide is CCc1cccc(CNC[C@H](O)C(Cc2cc(F)cc(F)c2)NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of 4-tert-butyl-N-[2-[[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide?

The InChIKey is MQOYIELUTKPKJC-XIJSCUBXSA-N. The full InChI is InChI=1S/C32H39F2N3O3/c1-5-21-7-6-8-22(13-21)18-35-19-29(38)28(16-23-14-26(33)17-27(34)15-23)37-30(39)20-36-31(40)24-9-11-25(12-10-24)32(2,3)4/h6-15,17,28-29,35,38H,5,16,18-20H2,1-4H3,(H,36,40)(H,37,39)/t28?,29-/m0/s1.

What are the key properties of 4-tert-butyl-N-[2-[[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide?

4-tert-butyl-N-[2-[[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 551.68 g/mol, XLogP of 4.43, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-[[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 58966657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).