methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C24H39F2N3O6S — CID 10143442

About methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 10143442) has the molecular formula C24H39F2N3O6S and a molecular weight of 535.65 g/mol. Its IUPAC name is methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 10143442
• Molecular Formula: C24H39F2N3O6S
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.25
• IUPAC Name: methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCCS(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCCC(C)C
• InChI: InChI=1S/C24H39F2N3O6S/c1-5-6-9-36(33,34)15-21(29-24(32)35-4)23(31)28-20(22(30)14-27-8-7-16(2)3)12-17-10-18(25)13-19(26)11-17/h10-11,13,16,20-22,27,30H,5-9,12,14-15H2,1-4H3,(H,28,31)(H,29,32)/t20-,21+,22+/m0/s1
• InChIKey: VSZZBQAEKGPRDK-BHDDXSALSA-N
• XLogP: 1.93
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 10143442) is methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CCCCS(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCCC(C)C.

What is the InChIKey of methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is VSZZBQAEKGPRDK-BHDDXSALSA-N. The full InChI is InChI=1S/C24H39F2N3O6S/c1-5-6-9-36(33,34)15-21(29-24(32)35-4)23(31)28-20(22(30)14-27-8-7-16(2)3)12-17-10-18(25)13-19(26)11-17/h10-11,13,16,20-22,27,30H,5-9,12,14-15H2,1-4H3,(H,28,31)(H,29,32)/t20-,21+,22+/m0/s1.

What are the key properties of methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 535.65 g/mol, XLogP of 1.93, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10143442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).