benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoate

C26H34F6N4O7 — CID 11388025

About benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoate

benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 11388025) has the molecular formula C26H34F6N4O7 and a molecular weight of 628.57 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoate
• PubChem CID: 11388025
• Molecular Formula: C26H34F6N4O7
• Molecular Weight: 628.57 g/mol
• Exact Mass: 628.23
• IUPAC Name: benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)C(F)(F)F)C(=O)N[C@@H](CCCNC(=O)C(F)(F)F)C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H34F6N4O7/c1-24(2,3)43-23(41)36-17(11-7-13-33-21(39)25(27,28)29)19(37)35-18(12-8-14-34-22(40)26(30,31)32)20(38)42-15-16-9-5-4-6-10-16/h4-6,9-10,17-18H,7-8,11-15H2,1-3H3,(H,33,39)(H,34,40)(H,35,37)(H,36,41)/t17-,18-/m0/s1
• InChIKey: OJPAXDWOXNFFKD-ROUUACIJSA-N
• XLogP: 3.03
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.57
LogP ≤ 5	3.03
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 (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 11388025) is benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoate is CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)C(F)(F)F)C(=O)N[C@@H](CCCNC(=O)C(F)(F)F)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoate?

The InChIKey is OJPAXDWOXNFFKD-ROUUACIJSA-N. The full InChI is InChI=1S/C26H34F6N4O7/c1-24(2,3)43-23(41)36-17(11-7-13-33-21(39)25(27,28)29)19(37)35-18(12-8-14-34-22(40)26(30,31)32)20(38)42-15-16-9-5-4-6-10-16/h4-6,9-10,17-18H,7-8,11-15H2,1-3H3,(H,33,39)(H,34,40)(H,35,37)(H,36,41)/t17-,18-/m0/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoate?

benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 628.57 g/mol, XLogP of 3.03, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 11388025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).