[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]amino]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium

C26H34F3N4O3+ — CID 137347911

IUPAC[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]amino]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium
SMILESCC(C)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C26H33F3N4O3/c1-17(2)19-11-13-20(14-12-19)31-24(35)22(16-18-8-4-3-5-9-18)32-23(34)21(10-6-7-15-30)33-25(36)26(27,28)29/h3-5,8-9,11-14,17,21-22H,6-7,10,15-16,30H2,1-2H3,(H,31,35)(H,32,34)(H,33,36)/p+1/t21-,22-/m0/s1
InChIKeySKWCLCMPIGFAOR-VXKWHMMOSA-O
MW507.58 g/mol
LogP2.94
Rot. Bonds12

About [(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]amino]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium

[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]amino]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium (PubChem CID 137347911) has the molecular formula C26H34F3N4O3+ and a molecular weight of 507.58 g/mol. Its IUPAC name is [(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]amino]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium.

Molecular Properties

Compound Name[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]amino]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium
PubChem CID137347911
Molecular FormulaC26H34F3N4O3+
Molecular Weight507.58 g/mol
Exact Mass507.26
IUPAC Name[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]amino]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium
SMILESCC(C)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C26H33F3N4O3/c1-17(2)19-11-13-20(14-12-19)31-24(35)22(16-18-8-4-3-5-9-18)32-23(34)21(10-6-7-15-30)33-25(36)26(27,28)29/h3-5,8-9,11-14,17,21-22H,6-7,10,15-16,30H2,1-2H3,(H,31,35)(H,32,34)(H,33,36)/p+1/t21-,22-/m0/s1
InChIKeySKWCLCMPIGFAOR-VXKWHMMOSA-O
XLogP2.94
TPSA114.94 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]amino]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium?
The IUPAC name of [(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]amino]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium (CID 137347911) is [(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]amino]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium.
What is the SMILES notation for [(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]amino]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium?
The canonical SMILES for [(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]amino]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium is CC(C)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)cc1.
What is the InChIKey of [(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]amino]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium?
The InChIKey is SKWCLCMPIGFAOR-VXKWHMMOSA-O. The full InChI is InChI=1S/C26H33F3N4O3/c1-17(2)19-11-13-20(14-12-19)31-24(35)22(16-18-8-4-3-5-9-18)32-23(34)21(10-6-7-15-30)33-25(36)26(27,28)29/h3-5,8-9,11-14,17,21-22H,6-7,10,15-16,30H2,1-2H3,(H,31,35)(H,32,34)(H,33,36)/p+1/t21-,22-/m0/s1.
What are the key properties of [(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]amino]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium?
[(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]amino]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium has a molecular weight of 507.58 g/mol, XLogP of 2.94, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-6-oxo-6-[[(2S)-1-oxo-3-phenyl-1-(4-propan-2-ylanilino)propan-2-yl]amino]-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium is sourced from PubChem (CID 137347911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).