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

C23H36F3N4O3+ — CID 137347912

IUPAC[(5S)-6-[[(2S)-4-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C23H35F3N4O3/c1-14(2)13-19(21(32)28-17-10-8-16(9-11-17)15(3)4)29-20(31)18(7-5-6-12-27)30-22(33)23(24,25)26/h8-11,14-15,18-19H,5-7,12-13,27H2,1-4H3,(H,28,32)(H,29,31)(H,30,33)/p+1/t18-,19-/m0/s1
InChIKeyOSCPPTDAQZTYFO-OALUTQOASA-O
MW473.56 g/mol
LogP2.74
Rot. Bonds12

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

[(5S)-6-[[(2S)-4-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium (PubChem CID 137347912) has the molecular formula C23H36F3N4O3+ and a molecular weight of 473.56 g/mol. Its IUPAC name is [(5S)-6-[[(2S)-4-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium.

Molecular Properties

Compound Name[(5S)-6-[[(2S)-4-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium
PubChem CID137347912
Molecular FormulaC23H36F3N4O3+
Molecular Weight473.56 g/mol
Exact Mass473.27
IUPAC Name[(5S)-6-[[(2S)-4-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C23H35F3N4O3/c1-14(2)13-19(21(32)28-17-10-8-16(9-11-17)15(3)4)29-20(31)18(7-5-6-12-27)30-22(33)23(24,25)26/h8-11,14-15,18-19H,5-7,12-13,27H2,1-4H3,(H,28,32)(H,29,31)(H,30,33)/p+1/t18-,19-/m0/s1
InChIKeyOSCPPTDAQZTYFO-OALUTQOASA-O
XLogP2.74
TPSA114.94 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 52.74
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-[[(2S)-4-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium?
The IUPAC name of [(5S)-6-[[(2S)-4-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium (CID 137347912) is [(5S)-6-[[(2S)-4-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium.
What is the SMILES notation for [(5S)-6-[[(2S)-4-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium?
The canonical SMILES for [(5S)-6-[[(2S)-4-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium is CC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of [(5S)-6-[[(2S)-4-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium?
The InChIKey is OSCPPTDAQZTYFO-OALUTQOASA-O. The full InChI is InChI=1S/C23H35F3N4O3/c1-14(2)13-19(21(32)28-17-10-8-16(9-11-17)15(3)4)29-20(31)18(7-5-6-12-27)30-22(33)23(24,25)26/h8-11,14-15,18-19H,5-7,12-13,27H2,1-4H3,(H,28,32)(H,29,31)(H,30,33)/p+1/t18-,19-/m0/s1.
What are the key properties of [(5S)-6-[[(2S)-4-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium?
[(5S)-6-[[(2S)-4-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium has a molecular weight of 473.56 g/mol, XLogP of 2.74, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-6-[[(2S)-4-methyl-1-oxo-1-(4-propan-2-ylanilino)pentan-2-yl]amino]-6-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexyl]azanium is sourced from PubChem (CID 137347912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).