[(2S)-2-[3-[4-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]-dimethyl-[(2S)-1-oxo-1-[(3S)-3-(2,2,2-trichloroethoxycarbonyl)diazinan-1-yl]propan-2-yl]azanium

C34H46Cl3N4O6+ — CID 163854914

IUPAC[(2S)-2-[3-[4-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]-dimethyl-[(2S)-1-oxo-1-[(3S)-3-(2,2,2-trichloroethoxycarbonyl)diazinan-1-yl]propan-2-yl]azanium
SMILESCC(C)[C@H](NC(=O)CCc1ccc(-c2cccc([C@@H](C)O)c2)cc1)C(=O)[N+](C)(C)[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
InChIInChI=1S/C34H45Cl3N4O6/c1-21(2)30(38-29(43)17-14-24-12-15-25(16-13-24)27-10-7-9-26(19-27)23(4)42)32(45)41(5,6)22(3)31(44)40-18-8-11-28(39-40)33(46)47-20-34(35,36)37/h7,9-10,12-13,15-16,19,21-23,28,30,39,42H,8,11,14,17-18,20H2,1-6H3/p+1/t22-,23+,28-,30-/m0/s1
InChIKeyGZOWZYVFGVFXQG-VAPSASEMSA-O
MW713.12 g/mol
LogP4.88
Rot. Bonds12

About [(2S)-2-[3-[4-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]-dimethyl-[(2S)-1-oxo-1-[(3S)-3-(2,2,2-trichloroethoxycarbonyl)diazinan-1-yl]propan-2-yl]azanium

[(2S)-2-[3-[4-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]-dimethyl-[(2S)-1-oxo-1-[(3S)-3-(2,2,2-trichloroethoxycarbonyl)diazinan-1-yl]propan-2-yl]azanium (PubChem CID 163854914) has the molecular formula C34H46Cl3N4O6+ and a molecular weight of 713.12 g/mol. Its IUPAC name is [(2S)-2-[3-[4-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]-dimethyl-[(2S)-1-oxo-1-[(3S)-3-(2,2,2-trichloroethoxycarbonyl)diazinan-1-yl]propan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-2-[3-[4-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]-dimethyl-[(2S)-1-oxo-1-[(3S)-3-(2,2,2-trichloroethoxycarbonyl)diazinan-1-yl]propan-2-yl]azanium
PubChem CID163854914
Molecular FormulaC34H46Cl3N4O6+
Molecular Weight713.12 g/mol
Exact Mass711.25
IUPAC Name[(2S)-2-[3-[4-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]-dimethyl-[(2S)-1-oxo-1-[(3S)-3-(2,2,2-trichloroethoxycarbonyl)diazinan-1-yl]propan-2-yl]azanium
SMILESCC(C)[C@H](NC(=O)CCc1ccc(-c2cccc([C@@H](C)O)c2)cc1)C(=O)[N+](C)(C)[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
InChIInChI=1S/C34H45Cl3N4O6/c1-21(2)30(38-29(43)17-14-24-12-15-25(16-13-24)27-10-7-9-26(19-27)23(4)42)32(45)41(5,6)22(3)31(44)40-18-8-11-28(39-40)33(46)47-20-34(35,36)37/h7,9-10,12-13,15-16,19,21-23,28,30,39,42H,8,11,14,17-18,20H2,1-6H3/p+1/t22-,23+,28-,30-/m0/s1
InChIKeyGZOWZYVFGVFXQG-VAPSASEMSA-O
XLogP4.88
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.12
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[3-[5-[3-(1-hydroxyethyl)phenyl]-2-pyridinyl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 126629927
2,2-dichloropropyl 1-[2-[[2-[[2-[3-[6-(1-hydroxyethyl)isoquinolin-3-yl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123937634
1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123393415
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 118175776
2-[3-[4-[3-(1-hydroxyethyl)phenyl]phenyl]propanoylamino]-3-methyl-N-(3-oxobutan-2-yl)butanamide
CID 123742488
2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 122448940
2,2,2-trichloroethyl (3S)-1-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate
CID 130196086
2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate
CID 118175724
2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate
CID 123712065
2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123190537
2,2,2-trichloroethyl 1-acetyldiazinane-3-carboxylate
CID 123225420
(2,2-dichloro-2-iodoethyl) 1-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]diazinane-3-carboxylate
CID 163759901

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-[4-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]-dimethyl-[(2S)-1-oxo-1-[(3S)-3-(2,2,2-trichloroethoxycarbonyl)diazinan-1-yl]propan-2-yl]azanium?
The IUPAC name of [(2S)-2-[3-[4-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]-dimethyl-[(2S)-1-oxo-1-[(3S)-3-(2,2,2-trichloroethoxycarbonyl)diazinan-1-yl]propan-2-yl]azanium (CID 163854914) is [(2S)-2-[3-[4-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]-dimethyl-[(2S)-1-oxo-1-[(3S)-3-(2,2,2-trichloroethoxycarbonyl)diazinan-1-yl]propan-2-yl]azanium.
What is the SMILES notation for [(2S)-2-[3-[4-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]-dimethyl-[(2S)-1-oxo-1-[(3S)-3-(2,2,2-trichloroethoxycarbonyl)diazinan-1-yl]propan-2-yl]azanium?
The canonical SMILES for [(2S)-2-[3-[4-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]-dimethyl-[(2S)-1-oxo-1-[(3S)-3-(2,2,2-trichloroethoxycarbonyl)diazinan-1-yl]propan-2-yl]azanium is CC(C)[C@H](NC(=O)CCc1ccc(-c2cccc([C@@H](C)O)c2)cc1)C(=O)[N+](C)(C)[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.
What is the InChIKey of [(2S)-2-[3-[4-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]-dimethyl-[(2S)-1-oxo-1-[(3S)-3-(2,2,2-trichloroethoxycarbonyl)diazinan-1-yl]propan-2-yl]azanium?
The InChIKey is GZOWZYVFGVFXQG-VAPSASEMSA-O. The full InChI is InChI=1S/C34H45Cl3N4O6/c1-21(2)30(38-29(43)17-14-24-12-15-25(16-13-24)27-10-7-9-26(19-27)23(4)42)32(45)41(5,6)22(3)31(44)40-18-8-11-28(39-40)33(46)47-20-34(35,36)37/h7,9-10,12-13,15-16,19,21-23,28,30,39,42H,8,11,14,17-18,20H2,1-6H3/p+1/t22-,23+,28-,30-/m0/s1.
What are the key properties of [(2S)-2-[3-[4-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]-dimethyl-[(2S)-1-oxo-1-[(3S)-3-(2,2,2-trichloroethoxycarbonyl)diazinan-1-yl]propan-2-yl]azanium?
[(2S)-2-[3-[4-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]-dimethyl-[(2S)-1-oxo-1-[(3S)-3-(2,2,2-trichloroethoxycarbonyl)diazinan-1-yl]propan-2-yl]azanium has a molecular weight of 713.12 g/mol, XLogP of 4.88, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[3-[4-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]-dimethyl-[(2S)-1-oxo-1-[(3S)-3-(2,2,2-trichloroethoxycarbonyl)diazinan-1-yl]propan-2-yl]azanium is sourced from PubChem (CID 163854914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).