Acetic acid;1-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

C₂₇H₃₉F₂N₃O₅ — CID 159664723

About Acetic acid;1-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

Acetic acid;1-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 159664723) has the molecular formula C₂₇H₃₉F₂N₃O₅ and a molecular weight of 523.62 g/mol. Its IUPAC name is acetic acid;1-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: Acetic acid;1-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 159664723
• Molecular Formula: C₂₇H₃₉F₂N₃O₅
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.29
• IUPAC Name: acetic acid;1-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• SMILES: CC(=O)O.CCCN(CCC)C(=O)C1([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CN)C=C(C)C=C(C(N)=O)C1
• InChI: InChI=1S/C25H35F2N3O3.C2H4O2/c1-4-6-30(7-5-2)24(33)25(13-16(3)8-18(14-25)23(29)32)21(22(31)15-28)11-17-9-19(26)12-20(27)10-17;1-2(3)4/h8-10,12-13,21-22,31H,4-7,11,14-15,28H2,1-3H3,(H2,29,32);1H3,(H,3,4)/t21-,22+,25?;/m1./s1
• InChIKey: YOSFYXNEEQQXKR-NFRFYPSPSA-N
• XLogP: 2.93
• TPSA: 146.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Acetic acid;1-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The IUPAC name of Acetic acid;1-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 159664723) is acetic acid;1-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

What is the SMILES notation for Acetic acid;1-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The canonical SMILES for Acetic acid;1-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CC(=O)O.CCCN(CCC)C(=O)C1([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CN)C=C(C)C=C(C(N)=O)C1.

What is the InChIKey of Acetic acid;1-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The InChIKey is YOSFYXNEEQQXKR-NFRFYPSPSA-N. The full InChI is InChI=1S/C25H35F2N3O3.C2H4O2/c1-4-6-30(7-5-2)24(33)25(13-16(3)8-18(14-25)23(29)32)21(22(31)15-28)11-17-9-19(26)12-20(27)10-17;1-2(3)4/h8-10,12-13,21-22,31H,4-7,11,14-15,28H2,1-3H3,(H2,29,32);1H3,(H,3,4)/t21-,22+,25?;/m1./s1.

What are the key properties of Acetic acid;1-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

Acetic acid;1-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 523.62 g/mol, XLogP of 2.93, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Acetic acid;1-[(2S,3R)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 159664723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159664723 — identifiers, structure, computed properties (public domain)

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