N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethoxy]acetamide

C29H41F2N3O4 — CID 58802782

About N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethoxy]acetamide

N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethoxy]acetamide (PubChem CID 58802782) has the molecular formula C29H41F2N3O4 and a molecular weight of 533.66 g/mol. Its IUPAC name is N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethoxy]acetamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethoxy]acetamide
• PubChem CID: 58802782
• Molecular Formula: C29H41F2N3O4
• Molecular Weight: 533.66 g/mol
• Exact Mass: 533.31
• IUPAC Name: N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethoxy]acetamide
• SMILES: CCCN(CCC)C(=O)COCC(=O)N[C@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cccc(CC)c1
• InChI: InChI=1S/C29H41F2N3O4/c1-4-10-34(11-5-2)29(37)20-38-19-28(36)33-26(15-23-13-24(30)16-25(31)14-23)27(35)18-32-17-22-9-7-8-21(6-3)12-22/h7-9,12-14,16,26-27,32,35H,4-6,10-11,15,17-20H2,1-3H3,(H,33,36)/t26-,27+/m1/s1
• InChIKey: VFRQBTSQTVBYBP-SXOMAYOGSA-N
• XLogP: 3.37
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.66
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethoxy]acetamide?

The IUPAC name of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethoxy]acetamide (CID 58802782) is N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethoxy]acetamide.

What is the SMILES notation for N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethoxy]acetamide?

The canonical SMILES for N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethoxy]acetamide is CCCN(CCC)C(=O)COCC(=O)N[C@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cccc(CC)c1.

What is the InChIKey of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethoxy]acetamide?

The InChIKey is VFRQBTSQTVBYBP-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H41F2N3O4/c1-4-10-34(11-5-2)29(37)20-38-19-28(36)33-26(15-23-13-24(30)16-25(31)14-23)27(35)18-32-17-22-9-7-8-21(6-3)12-22/h7-9,12-14,16,26-27,32,35H,4-6,10-11,15,17-20H2,1-3H3,(H,33,36)/t26-,27+/m1/s1.

What are the key properties of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethoxy]acetamide?

N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethoxy]acetamide has a molecular weight of 533.66 g/mol, XLogP of 3.37, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethoxy]acetamide is sourced from PubChem (CID 58802782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).