[(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2S)-3-butylsulfonyl-2-(pyridine-3-carbonylamino)propanoate

C26H34F2N4O5S — CID 69320141

About [(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2S)-3-butylsulfonyl-2-(pyridine-3-carbonylamino)propanoate

[(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2S)-3-butylsulfonyl-2-(pyridine-3-carbonylamino)propanoate (PubChem CID 69320141) has the molecular formula C26H34F2N4O5S and a molecular weight of 552.64 g/mol. Its IUPAC name is [(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2S)-3-butylsulfonyl-2-(pyridine-3-carbonylamino)propanoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2S)-3-butylsulfonyl-2-(pyridine-3-carbonylamino)propanoate
• PubChem CID: 69320141
• Molecular Formula: C26H34F2N4O5S
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.22
• IUPAC Name: [(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2S)-3-butylsulfonyl-2-(pyridine-3-carbonylamino)propanoate
• SMILES: CCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)O[C@H](CNC1CC1)[C@@H](N)Cc1cc(F)cc(F)c1
• InChI: InChI=1S/C26H34F2N4O5S/c1-2-3-9-38(35,36)16-23(32-25(33)18-5-4-8-30-14-18)26(34)37-24(15-31-21-6-7-21)22(29)12-17-10-19(27)13-20(28)11-17/h4-5,8,10-11,13-14,21-24,31H,2-3,6-7,9,12,15-16,29H2,1H3,(H,32,33)/t22-,23+,24+/m0/s1
• InChIKey: WXTBGGHWGUURHN-RBZQAINGSA-N
• XLogP: 1.91
• TPSA: 140.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2S)-3-butylsulfonyl-2-(pyridine-3-carbonylamino)propanoate?

The IUPAC name of [(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2S)-3-butylsulfonyl-2-(pyridine-3-carbonylamino)propanoate (CID 69320141) is [(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2S)-3-butylsulfonyl-2-(pyridine-3-carbonylamino)propanoate.

What is the SMILES notation for [(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2S)-3-butylsulfonyl-2-(pyridine-3-carbonylamino)propanoate?

The canonical SMILES for [(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2S)-3-butylsulfonyl-2-(pyridine-3-carbonylamino)propanoate is CCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)O[C@H](CNC1CC1)[C@@H](N)Cc1cc(F)cc(F)c1.

What is the InChIKey of [(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2S)-3-butylsulfonyl-2-(pyridine-3-carbonylamino)propanoate?

The InChIKey is WXTBGGHWGUURHN-RBZQAINGSA-N. The full InChI is InChI=1S/C26H34F2N4O5S/c1-2-3-9-38(35,36)16-23(32-25(33)18-5-4-8-30-14-18)26(34)37-24(15-31-21-6-7-21)22(29)12-17-10-19(27)13-20(28)11-17/h4-5,8,10-11,13-14,21-24,31H,2-3,6-7,9,12,15-16,29H2,1H3,(H,32,33)/t22-,23+,24+/m0/s1.

What are the key properties of [(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2S)-3-butylsulfonyl-2-(pyridine-3-carbonylamino)propanoate?

[(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2S)-3-butylsulfonyl-2-(pyridine-3-carbonylamino)propanoate has a molecular weight of 552.64 g/mol, XLogP of 1.91, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-amino-1-(cyclopropylamino)-4-(3,5-difluorophenyl)butan-2-yl] (2S)-3-butylsulfonyl-2-(pyridine-3-carbonylamino)propanoate is sourced from PubChem (CID 69320141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).