(2S)-3-butylsulfonyl-N-[(2R,3S)-4-(3,5-difluorophenyl)-3-hydrazinyl-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]oxymethoxyamino]propanamide

C31H47F2N5O6S — CID 89259665

About (2S)-3-butylsulfonyl-N-[(2R,3S)-4-(3,5-difluorophenyl)-3-hydrazinyl-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]oxymethoxyamino]propanamide

(2S)-3-butylsulfonyl-N-[(2R,3S)-4-(3,5-difluorophenyl)-3-hydrazinyl-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]oxymethoxyamino]propanamide (PubChem CID 89259665) has the molecular formula C31H47F2N5O6S and a molecular weight of 655.81 g/mol. Its IUPAC name is (2S)-3-butylsulfonyl-N-[(2R,3S)-4-(3,5-difluorophenyl)-3-hydrazinyl-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]oxymethoxyamino]propanamide.

Molecular Properties

• Compound Name: (2S)-3-butylsulfonyl-N-[(2R,3S)-4-(3,5-difluorophenyl)-3-hydrazinyl-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]oxymethoxyamino]propanamide
• PubChem CID: 89259665
• Molecular Formula: C31H47F2N5O6S
• Molecular Weight: 655.81 g/mol
• Exact Mass: 655.32
• IUPAC Name: (2S)-3-butylsulfonyl-N-[(2R,3S)-4-(3,5-difluorophenyl)-3-hydrazinyl-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]oxymethoxyamino]propanamide
• SMILES: CCCCS(=O)(=O)C[C@@H](NOCO[C@@H]1CCNC1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NN
• InChI: InChI=1S/C31H47F2N5O6S/c1-3-5-11-45(41,42)20-29(37-44-21-43-27-9-10-35-17-27)31(40)38(18-23-8-6-7-22(4-2)12-23)19-30(39)28(36-34)15-24-13-25(32)16-26(33)14-24/h6-8,12-14,16,27-30,35-37,39H,3-5,9-11,15,17-21,34H2,1-2H3/t27-,28+,29-,30-/m1/s1
• InChIKey: MLWVLEFTFCYWSP-GOGZTAQTSA-N
• XLogP: 1.73
• TPSA: 155.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.81
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-butylsulfonyl-N-[(2R,3S)-4-(3,5-difluorophenyl)-3-hydrazinyl-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]oxymethoxyamino]propanamide?

The IUPAC name of (2S)-3-butylsulfonyl-N-[(2R,3S)-4-(3,5-difluorophenyl)-3-hydrazinyl-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]oxymethoxyamino]propanamide (CID 89259665) is (2S)-3-butylsulfonyl-N-[(2R,3S)-4-(3,5-difluorophenyl)-3-hydrazinyl-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]oxymethoxyamino]propanamide.

What is the SMILES notation for (2S)-3-butylsulfonyl-N-[(2R,3S)-4-(3,5-difluorophenyl)-3-hydrazinyl-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]oxymethoxyamino]propanamide?

The canonical SMILES for (2S)-3-butylsulfonyl-N-[(2R,3S)-4-(3,5-difluorophenyl)-3-hydrazinyl-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]oxymethoxyamino]propanamide is CCCCS(=O)(=O)C[C@@H](NOCO[C@@H]1CCNC1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NN.

What is the InChIKey of (2S)-3-butylsulfonyl-N-[(2R,3S)-4-(3,5-difluorophenyl)-3-hydrazinyl-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]oxymethoxyamino]propanamide?

The InChIKey is MLWVLEFTFCYWSP-GOGZTAQTSA-N. The full InChI is InChI=1S/C31H47F2N5O6S/c1-3-5-11-45(41,42)20-29(37-44-21-43-27-9-10-35-17-27)31(40)38(18-23-8-6-7-22(4-2)12-23)19-30(39)28(36-34)15-24-13-25(32)16-26(33)14-24/h6-8,12-14,16,27-30,35-37,39H,3-5,9-11,15,17-21,34H2,1-2H3/t27-,28+,29-,30-/m1/s1.

What are the key properties of (2S)-3-butylsulfonyl-N-[(2R,3S)-4-(3,5-difluorophenyl)-3-hydrazinyl-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]oxymethoxyamino]propanamide?

(2S)-3-butylsulfonyl-N-[(2R,3S)-4-(3,5-difluorophenyl)-3-hydrazinyl-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]oxymethoxyamino]propanamide has a molecular weight of 655.81 g/mol, XLogP of 1.73, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-butylsulfonyl-N-[(2R,3S)-4-(3,5-difluorophenyl)-3-hydrazinyl-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2-[[(3R)-pyrrolidin-3-yl]oxymethoxyamino]propanamide is sourced from PubChem (CID 89259665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).