benzyl N-[(2S)-3-methyl-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate

C28H41F3N4O7 — CID 102274146

About benzyl N-[(2S)-3-methyl-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 102274146) has the molecular formula C28H41F3N4O7 and a molecular weight of 602.65 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-methyl-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 102274146
• Molecular Formula: C28H41F3N4O7
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.29
• IUPAC Name: benzyl N-[(2S)-3-methyl-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate
• SMILES: CC(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)C(F)(F)F
• InChI: InChI=1S/C28H41F3N4O7/c1-17(2)21(35-26(40)41-16-19-12-8-7-9-13-19)24(38)34-20(23(37)33-18(3)22(36)28(29,30)31)14-10-11-15-32-25(39)42-27(4,5)6/h7-9,12-13,17-18,20-21H,10-11,14-16H2,1-6H3,(H,32,39)(H,33,37)(H,34,38)(H,35,40)/t18?,20-,21-/m0/s1
• InChIKey: IMGICKRZUAACIT-LLQWEQGGSA-N
• XLogP: 3.75
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	3.75
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 benzyl N-[(2S)-3-methyl-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-3-methyl-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate (CID 102274146) is benzyl N-[(2S)-3-methyl-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-3-methyl-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate is CC(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)C(F)(F)F.

What is the InChIKey of benzyl N-[(2S)-3-methyl-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The InChIKey is IMGICKRZUAACIT-LLQWEQGGSA-N. The full InChI is InChI=1S/C28H41F3N4O7/c1-17(2)21(35-26(40)41-16-19-12-8-7-9-13-19)24(38)34-20(23(37)33-18(3)22(36)28(29,30)31)14-10-11-15-32-25(39)42-27(4,5)6/h7-9,12-13,17-18,20-21H,10-11,14-16H2,1-6H3,(H,32,39)(H,33,37)(H,34,38)(H,35,40)/t18?,20-,21-/m0/s1.

What are the key properties of benzyl N-[(2S)-3-methyl-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-3-methyl-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 602.65 g/mol, XLogP of 3.75, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-methyl-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 102274146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).