[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

C25H36N3O2+ — CID 9338380

IUPAC[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)[NH+](C)CC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C25H35N3O2/c1-8-17(3)21-11-9-10-12-22(21)26-25(30)20(6)28(7)15-23(29)27-24-18(4)13-16(2)14-19(24)5/h9-14,17,20H,8,15H2,1-7H3,(H,26,30)(H,27,29)/p+1/t17-,20-/m0/s1
InChIKeyUTWIVWIKNZTSOF-PXNSSMCTSA-O
MW410.58 g/mol
LogP3.61
Rot. Bonds8

About [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (PubChem CID 9338380) has the molecular formula C25H36N3O2+ and a molecular weight of 410.58 g/mol. Its IUPAC name is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
PubChem CID9338380
Molecular FormulaC25H36N3O2+
Molecular Weight410.58 g/mol
Exact Mass410.28
IUPAC Name[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)[NH+](C)CC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C25H35N3O2/c1-8-17(3)21-11-9-10-12-22(21)26-25(30)20(6)28(7)15-23(29)27-24-18(4)13-16(2)14-19(24)5/h9-14,17,20H,8,15H2,1-7H3,(H,26,30)(H,27,29)/p+1/t17-,20-/m0/s1
InChIKeyUTWIVWIKNZTSOF-PXNSSMCTSA-O
XLogP3.61
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9252911
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222615
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9198373
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9222089
methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
CID 9049949
N-[2-[(2S)-butan-2-yl]phenyl]-2-methylpropanamide
CID 959786
N-[2-[(2R)-butan-2-yl]phenyl]acetamide
CID 959734
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123805
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium
CID 8552613
[2-(2,6-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 9221773
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methylazanium
CID 8793810
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2128190

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The IUPAC name of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (CID 9338380) is [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.
What is the SMILES notation for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The canonical SMILES for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is CC[C@H](C)c1ccccc1NC(=O)[C@H](C)[NH+](C)CC(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The InChIKey is UTWIVWIKNZTSOF-PXNSSMCTSA-O. The full InChI is InChI=1S/C25H35N3O2/c1-8-17(3)21-11-9-10-12-22(21)26-25(30)20(6)28(7)15-23(29)27-24-18(4)13-16(2)14-19(24)5/h9-14,17,20H,8,15H2,1-7H3,(H,26,30)(H,27,29)/p+1/t17-,20-/m0/s1.
What are the key properties of [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium has a molecular weight of 410.58 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is sourced from PubChem (CID 9338380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).