3-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium

C36H43N4O5+ — CID 71450662

IUPAC3-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium
SMILESCC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCC[N+](C)(C)Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C36H42N4O5/c1-25(2)45-35(43)29-14-16-31(17-15-29)38-36(44)39-33(23-26-11-18-32(41)19-12-26)34(42)37-20-7-21-40(3,4)24-27-10-13-28-8-5-6-9-30(28)22-27/h5-6,8-19,22,25,33H,7,20-21,23-24H2,1-4H3,(H3-,37,38,39,41,42,43,44)/p+1/t33-/m0/s1
InChIKeyZRESSCFPNIPPGT-XIFFEERXSA-O
MW611.76 g/mol
LogP5.63
Rot. Bonds13

About 3-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium

3-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium (PubChem CID 71450662) has the molecular formula C36H43N4O5+ and a molecular weight of 611.76 g/mol. Its IUPAC name is 3-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium.

Molecular Properties

Compound Name3-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium
PubChem CID71450662
Molecular FormulaC36H43N4O5+
Molecular Weight611.76 g/mol
Exact Mass611.32
IUPAC Name3-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium
SMILESCC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCC[N+](C)(C)Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C36H42N4O5/c1-25(2)45-35(43)29-14-16-31(17-15-29)38-36(44)39-33(23-26-11-18-32(41)19-12-26)34(42)37-20-7-21-40(3,4)24-27-10-13-28-8-5-6-9-30(28)22-27/h5-6,8-19,22,25,33H,7,20-21,23-24H2,1-4H3,(H3-,37,38,39,41,42,43,44)/p+1/t33-/m0/s1
InChIKeyZRESSCFPNIPPGT-XIFFEERXSA-O
XLogP5.63
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.76
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[(4-chlorophenyl)methyl]-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]ethyl]-methylazanium
CID 71457771
methyl (2R)-2-[(4-benzoylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanoate
CID 149490898
propan-2-yl 4-[[(2S)-1-[[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid
CID 44529674
propan-2-yl 4-[[(2S)-1-[(7-benzyl-2-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetate
CID 71496983
propan-2-yl 4-[[(2S)-1-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate;2,2,2-trifluoroacetic acid
CID 44529672
N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
CID 69109708
3-phenyl-N-(2-phenylethyl)-2-[(4-propan-2-ylphenyl)carbamoylamino]propanamide
CID 42702046
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(4-naphthalen-2-yloxybutyl)propanamide
CID 91386192
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7697782
methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 132525825
N-(cyanomethyl)-2-[(2-methylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanamide
CID 87927641
3-[dimethyl(naphthalen-2-ylmethyl)azaniumyl]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium
CID 102313152

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium?
The IUPAC name of 3-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium (CID 71450662) is 3-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium.
What is the SMILES notation for 3-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium?
The canonical SMILES for 3-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium is CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCC[N+](C)(C)Cc2ccc3ccccc3c2)cc1.
What is the InChIKey of 3-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium?
The InChIKey is ZRESSCFPNIPPGT-XIFFEERXSA-O. The full InChI is InChI=1S/C36H42N4O5/c1-25(2)45-35(43)29-14-16-31(17-15-29)38-36(44)39-33(23-26-11-18-32(41)19-12-26)34(42)37-20-7-21-40(3,4)24-27-10-13-28-8-5-6-9-30(28)22-27/h5-6,8-19,22,25,33H,7,20-21,23-24H2,1-4H3,(H3-,37,38,39,41,42,43,44)/p+1/t33-/m0/s1.
What are the key properties of 3-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium?
3-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium has a molecular weight of 611.76 g/mol, XLogP of 5.63, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium is sourced from PubChem (CID 71450662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).