methyl N-[(2S)-1-[[(2R,6S)-6-[(4-aminophenyl)sulfonyl-methylamino]-1,1,1-trifluoro-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C31H37F3N4O6S — CID 71590722

About methyl N-[(2S)-1-[[(2R,6S)-6-[(4-aminophenyl)sulfonyl-methylamino]-1,1,1-trifluoro-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[(2R,6S)-6-[(4-aminophenyl)sulfonyl-methylamino]-1,1,1-trifluoro-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 71590722) has the molecular formula C31H37F3N4O6S and a molecular weight of 650.72 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2R,6S)-6-[(4-aminophenyl)sulfonyl-methylamino]-1,1,1-trifluoro-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(2R,6S)-6-[(4-aminophenyl)sulfonyl-methylamino]-1,1,1-trifluoro-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 71590722
• Molecular Formula: C31H37F3N4O6S
• Molecular Weight: 650.72 g/mol
• Exact Mass: 650.24
• IUPAC Name: methyl N-[(2S)-1-[[(2R,6S)-6-[(4-aminophenyl)sulfonyl-methylamino]-1,1,1-trifluoro-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@H](CCC[C@@H](CO)N(C)S(=O)(=O)c1ccc(N)cc1)C(F)(F)F)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H37F3N4O6S/c1-38(45(42,43)25-18-16-23(35)17-19-25)24(20-39)14-9-15-26(31(32,33)34)36-29(40)28(37-30(41)44-2)27(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,16-19,24,26-28,39H,9,14-15,20,35H2,1-2H3,(H,36,40)(H,37,41)/t24-,26+,28-/m0/s1
• InChIKey: SBTROJKTVRNEBW-YIOBJHAYSA-N
• XLogP: 4.02
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.72
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2R,6S)-6-[(4-aminophenyl)sulfonyl-methylamino]-1,1,1-trifluoro-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(2R,6S)-6-[(4-aminophenyl)sulfonyl-methylamino]-1,1,1-trifluoro-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 71590722) is methyl N-[(2S)-1-[[(2R,6S)-6-[(4-aminophenyl)sulfonyl-methylamino]-1,1,1-trifluoro-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(2R,6S)-6-[(4-aminophenyl)sulfonyl-methylamino]-1,1,1-trifluoro-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(2R,6S)-6-[(4-aminophenyl)sulfonyl-methylamino]-1,1,1-trifluoro-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@H](CCC[C@@H](CO)N(C)S(=O)(=O)c1ccc(N)cc1)C(F)(F)F)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[(2S)-1-[[(2R,6S)-6-[(4-aminophenyl)sulfonyl-methylamino]-1,1,1-trifluoro-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is SBTROJKTVRNEBW-YIOBJHAYSA-N. The full InChI is InChI=1S/C31H37F3N4O6S/c1-38(45(42,43)25-18-16-23(35)17-19-25)24(20-39)14-9-15-26(31(32,33)34)36-29(40)28(37-30(41)44-2)27(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,16-19,24,26-28,39H,9,14-15,20,35H2,1-2H3,(H,36,40)(H,37,41)/t24-,26+,28-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(2R,6S)-6-[(4-aminophenyl)sulfonyl-methylamino]-1,1,1-trifluoro-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

methyl N-[(2S)-1-[[(2R,6S)-6-[(4-aminophenyl)sulfonyl-methylamino]-1,1,1-trifluoro-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 650.72 g/mol, XLogP of 4.02, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(2R,6S)-6-[(4-aminophenyl)sulfonyl-methylamino]-1,1,1-trifluoro-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 71590722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).