1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxybenzoyl)amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

C33H41F2N3O5 — CID 152744574

About 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxybenzoyl)amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxybenzoyl)amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 152744574) has the molecular formula C33H41F2N3O5 and a molecular weight of 597.70 g/mol. Its IUPAC name is 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxybenzoyl)amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxybenzoyl)amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 152744574
• Molecular Formula: C33H41F2N3O5
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.30
• IUPAC Name: 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxybenzoyl)amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)C1([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNC(=O)c2cccc(OC)c2)C=C(C)C=C(C(N)=O)C1
• InChI: InChI=1S/C33H41F2N3O5/c1-5-10-38(11-6-2)32(42)33(18-21(3)12-24(19-33)30(36)40)28(15-22-13-25(34)17-26(35)14-22)29(39)20-37-31(41)23-8-7-9-27(16-23)43-4/h7-9,12-14,16-18,28-29,39H,5-6,10-11,15,19-20H2,1-4H3,(H2,36,40)(H,37,41)/t28-,29+,33?/m1/s1
• InChIKey: FYBCXHXJHGMYJV-GIILZSEGSA-N
• XLogP: 4.32
• TPSA: 121.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxybenzoyl)amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 152744574) is 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxybenzoyl)amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

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

The canonical SMILES for 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxybenzoyl)amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCN(CCC)C(=O)C1([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNC(=O)c2cccc(OC)c2)C=C(C)C=C(C(N)=O)C1.

What is the InChIKey of 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxybenzoyl)amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The InChIKey is FYBCXHXJHGMYJV-GIILZSEGSA-N. The full InChI is InChI=1S/C33H41F2N3O5/c1-5-10-38(11-6-2)32(42)33(18-21(3)12-24(19-33)30(36)40)28(15-22-13-25(34)17-26(35)14-22)29(39)20-37-31(41)23-8-7-9-27(16-23)43-4/h7-9,12-14,16-18,28-29,39H,5-6,10-11,15,19-20H2,1-4H3,(H2,36,40)(H,37,41)/t28-,29+,33?/m1/s1.

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

1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxybenzoyl)amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 597.70 g/mol, XLogP of 4.32, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxybenzoyl)amino]butan-2-yl]-5-methyl-1-N,1-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 152744574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).