methyl N-[(2S)-1-[[(5S)-2,2-difluoro-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-pentylamino]hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C35H45F2N3O7S — CID 86708067

About methyl N-[(2S)-1-[[(5S)-2,2-difluoro-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-pentylamino]hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[(5S)-2,2-difluoro-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-pentylamino]hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 86708067) has the molecular formula C35H45F2N3O7S and a molecular weight of 689.82 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(5S)-2,2-difluoro-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-pentylamino]hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(5S)-2,2-difluoro-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-pentylamino]hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 86708067
• Molecular Formula: C35H45F2N3O7S
• Molecular Weight: 689.82 g/mol
• Exact Mass: 689.29
• IUPAC Name: methyl N-[(2S)-1-[[(5S)-2,2-difluoro-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-pentylamino]hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: CCCCCN([C@H](CO)CCC(F)(F)CNC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(CO)cc1
• InChI: InChI=1S/C35H45F2N3O7S/c1-3-4-11-22-40(48(45,46)30-18-16-26(23-41)17-19-30)29(24-42)20-21-35(36,37)25-38-33(43)32(39-34(44)47-2)31(27-12-7-5-8-13-27)28-14-9-6-10-15-28/h5-10,12-19,29,31-32,41-42H,3-4,11,20-25H2,1-2H3,(H,38,43)(H,39,44)/t29-,32-/m0/s1
• InChIKey: GLAFSHNYQROSKH-NYDCQLBNSA-N
• XLogP: 4.81
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.82
LogP ≤ 5	4.81
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)-1-[[(5S)-2,2-difluoro-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-pentylamino]hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(5S)-2,2-difluoro-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-pentylamino]hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 86708067) is methyl N-[(2S)-1-[[(5S)-2,2-difluoro-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-pentylamino]hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(5S)-2,2-difluoro-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-pentylamino]hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(5S)-2,2-difluoro-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-pentylamino]hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is CCCCCN([C@H](CO)CCC(F)(F)CNC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(CO)cc1.

What is the InChIKey of methyl N-[(2S)-1-[[(5S)-2,2-difluoro-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-pentylamino]hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is GLAFSHNYQROSKH-NYDCQLBNSA-N. The full InChI is InChI=1S/C35H45F2N3O7S/c1-3-4-11-22-40(48(45,46)30-18-16-26(23-41)17-19-30)29(24-42)20-21-35(36,37)25-38-33(43)32(39-34(44)47-2)31(27-12-7-5-8-13-27)28-14-9-6-10-15-28/h5-10,12-19,29,31-32,41-42H,3-4,11,20-25H2,1-2H3,(H,38,43)(H,39,44)/t29-,32-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(5S)-2,2-difluoro-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-pentylamino]hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

methyl N-[(2S)-1-[[(5S)-2,2-difluoro-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-pentylamino]hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 689.82 g/mol, XLogP of 4.81, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(5S)-2,2-difluoro-6-hydroxy-5-[[4-(hydroxymethyl)phenyl]sulfonyl-pentylamino]hexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 86708067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).