N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl fluoride

C27H36F3N3O5S — CID 58759891

About N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl fluoride

N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl fluoride (PubChem CID 58759891) has the molecular formula C27H36F3N3O5S and a molecular weight of 571.66 g/mol. Its IUPAC name is N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl fluoride.

Molecular Properties

• Compound Name: N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl fluoride
• PubChem CID: 58759891
• Molecular Formula: C27H36F3N3O5S
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.23
• IUPAC Name: N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl fluoride
• SMILES: CCCCS(=O)(=O)C[C@@H](NC(=O)F)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
• InChI: InChI=1S/C27H36F3N3O5S/c1-3-5-9-39(37,38)17-24(33-27(30)36)26(35)32-23(13-20-11-21(28)14-22(29)12-20)25(34)16-31-15-19-8-6-7-18(4-2)10-19/h6-8,10-12,14,23-25,31,34H,3-5,9,13,15-17H2,1-2H3,(H,32,35)(H,33,36)/t23-,24+,25+/m0/s1
• InChIKey: XCIDRKUDYQWHKV-ISJGIBHGSA-N
• XLogP: 2.97
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl fluoride?

The IUPAC name of N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl fluoride (CID 58759891) is N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl fluoride.

What is the SMILES notation for N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl fluoride?

The canonical SMILES for N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl fluoride is CCCCS(=O)(=O)C[C@@H](NC(=O)F)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.

What is the InChIKey of N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl fluoride?

The InChIKey is XCIDRKUDYQWHKV-ISJGIBHGSA-N. The full InChI is InChI=1S/C27H36F3N3O5S/c1-3-5-9-39(37,38)17-24(33-27(30)36)26(35)32-23(13-20-11-21(28)14-22(29)12-20)25(34)16-31-15-19-8-6-7-18(4-2)10-19/h6-8,10-12,14,23-25,31,34H,3-5,9,13,15-17H2,1-2H3,(H,32,35)(H,33,36)/t23-,24+,25+/m0/s1.

What are the key properties of N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl fluoride?

N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl fluoride has a molecular weight of 571.66 g/mol, XLogP of 2.97, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl fluoride is sourced from PubChem (CID 58759891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).