methyl N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-4,4-difluoro-1-oxooctan-2-yl]carbamate

C29H39F4N3O4 — CID 154066386

About methyl N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-4,4-difluoro-1-oxooctan-2-yl]carbamate

methyl N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-4,4-difluoro-1-oxooctan-2-yl]carbamate (PubChem CID 154066386) has the molecular formula C29H39F4N3O4 and a molecular weight of 569.64 g/mol. Its IUPAC name is methyl N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-4,4-difluoro-1-oxooctan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-4,4-difluoro-1-oxooctan-2-yl]carbamate
• PubChem CID: 154066386
• Molecular Formula: C29H39F4N3O4
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.29
• IUPAC Name: methyl N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-4,4-difluoro-1-oxooctan-2-yl]carbamate
• SMILES: CCCCC(F)(F)C[C@@H](NC(=O)OC)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
• InChI: InChI=1S/C29H39F4N3O4/c1-4-6-10-29(32,33)16-25(35-28(39)40-3)27(38)36(17-20-9-7-8-19(5-2)11-20)18-26(37)24(34)14-21-12-22(30)15-23(31)13-21/h7-9,11-13,15,24-26,37H,4-6,10,14,16-18,34H2,1-3H3,(H,35,39)/t24-,25+,26+/m0/s1
• InChIKey: IQIHOMRKVAEJDM-JIMJEQGWSA-N
• XLogP: 4.73
• TPSA: 104.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-4,4-difluoro-1-oxooctan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-4,4-difluoro-1-oxooctan-2-yl]carbamate (CID 154066386) is methyl N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-4,4-difluoro-1-oxooctan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-4,4-difluoro-1-oxooctan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-4,4-difluoro-1-oxooctan-2-yl]carbamate is CCCCC(F)(F)C[C@@H](NC(=O)OC)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1.

What is the InChIKey of methyl N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-4,4-difluoro-1-oxooctan-2-yl]carbamate?

The InChIKey is IQIHOMRKVAEJDM-JIMJEQGWSA-N. The full InChI is InChI=1S/C29H39F4N3O4/c1-4-6-10-29(32,33)16-25(35-28(39)40-3)27(38)36(17-20-9-7-8-19(5-2)11-20)18-26(37)24(34)14-21-12-22(30)15-23(31)13-21/h7-9,11-13,15,24-26,37H,4-6,10,14,16-18,34H2,1-3H3,(H,35,39)/t24-,25+,26+/m0/s1.

What are the key properties of methyl N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-4,4-difluoro-1-oxooctan-2-yl]carbamate?

methyl N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-4,4-difluoro-1-oxooctan-2-yl]carbamate has a molecular weight of 569.64 g/mol, XLogP of 4.73, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-4,4-difluoro-1-oxooctan-2-yl]carbamate is sourced from PubChem (CID 154066386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).