3-N-[(2R,3R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylsulfonylphenyl)methyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide

C34H43F2N3O5S — CID 157330759

About 3-N-[(2R,3R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylsulfonylphenyl)methyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide

3-N-[(2R,3R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylsulfonylphenyl)methyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 157330759) has the molecular formula C34H43F2N3O5S and a molecular weight of 643.80 g/mol. Its IUPAC name is 3-N-[(2R,3R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylsulfonylphenyl)methyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2R,3R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylsulfonylphenyl)methyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 157330759
• Molecular Formula: C34H43F2N3O5S
• Molecular Weight: 643.80 g/mol
• Exact Mass: 643.29
• IUPAC Name: 3-N-[(2R,3R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylsulfonylphenyl)methyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(Cc2cccc(S(=O)(=O)CC)c2)C[C@@H](O)[C@H](N)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C34H43F2N3O5S/c1-5-11-38(12-6-2)33(41)26-13-23(4)14-27(19-26)34(42)39(21-24-9-8-10-30(17-24)45(43,44)7-3)22-32(40)31(37)18-25-15-28(35)20-29(36)16-25/h8-10,13-17,19-20,31-32,40H,5-7,11-12,18,21-22,37H2,1-4H3/t31-,32-/m1/s1
• InChIKey: BFGJWLGBDFDIAS-ROJLCIKYSA-N
• XLogP: 4.90
• TPSA: 121.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.80
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2R,3R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylsulfonylphenyl)methyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2R,3R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylsulfonylphenyl)methyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide (CID 157330759) is 3-N-[(2R,3R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylsulfonylphenyl)methyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2R,3R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylsulfonylphenyl)methyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2R,3R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylsulfonylphenyl)methyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(Cc2cccc(S(=O)(=O)CC)c2)C[C@@H](O)[C@H](N)Cc2cc(F)cc(F)c2)c1.

What is the InChIKey of 3-N-[(2R,3R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylsulfonylphenyl)methyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is BFGJWLGBDFDIAS-ROJLCIKYSA-N. The full InChI is InChI=1S/C34H43F2N3O5S/c1-5-11-38(12-6-2)33(41)26-13-23(4)14-27(19-26)34(42)39(21-24-9-8-10-30(17-24)45(43,44)7-3)22-32(40)31(37)18-25-15-28(35)20-29(36)16-25/h8-10,13-17,19-20,31-32,40H,5-7,11-12,18,21-22,37H2,1-4H3/t31-,32-/m1/s1.

What are the key properties of 3-N-[(2R,3R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylsulfonylphenyl)methyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?

3-N-[(2R,3R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylsulfonylphenyl)methyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 643.80 g/mol, XLogP of 4.90, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2R,3R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylsulfonylphenyl)methyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 157330759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).