bis[(4-chlorophenyl)methyl]-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]ethyl]-methylazanium

C37H41Cl2N4O5+ — CID 71457771

IUPACbis[(4-chlorophenyl)methyl]-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]ethyl]-methylazanium
SMILESCC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C37H40Cl2N4O5/c1-25(2)48-36(46)29-10-16-32(17-11-29)41-37(47)42-34(22-26-8-18-33(44)19-9-26)35(45)40-20-21-43(3,23-27-4-12-30(38)13-5-27)24-28-6-14-31(39)15-7-28/h4-19,25,34H,20-24H2,1-3H3,(H3-,40,41,42,44,45,46,47)/p+1/t34-/m0/s1
InChIKeyAWAIMVZXXQUWMW-UMSFTDKQSA-O
MW692.66 g/mol
LogP6.96
Rot. Bonds14

About bis[(4-chlorophenyl)methyl]-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]ethyl]-methylazanium

bis[(4-chlorophenyl)methyl]-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]ethyl]-methylazanium (PubChem CID 71457771) has the molecular formula C37H41Cl2N4O5+ and a molecular weight of 692.66 g/mol. Its IUPAC name is bis[(4-chlorophenyl)methyl]-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]ethyl]-methylazanium.

Molecular Properties

Compound Namebis[(4-chlorophenyl)methyl]-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]ethyl]-methylazanium
PubChem CID71457771
Molecular FormulaC37H41Cl2N4O5+
Molecular Weight692.66 g/mol
Exact Mass691.24
IUPAC Namebis[(4-chlorophenyl)methyl]-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]ethyl]-methylazanium
SMILESCC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C37H40Cl2N4O5/c1-25(2)48-36(46)29-10-16-32(17-11-29)41-37(47)42-34(22-26-8-18-33(44)19-9-26)35(45)40-20-21-43(3,23-27-4-12-30(38)13-5-27)24-28-6-14-31(39)15-7-28/h4-19,25,34H,20-24H2,1-3H3,(H3-,40,41,42,44,45,46,47)/p+1/t34-/m0/s1
InChIKeyAWAIMVZXXQUWMW-UMSFTDKQSA-O
XLogP6.96
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.66
LogP ≤ 56.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium
CID 71450662
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
propan-2-yl 4-[(4-hydroxyphenyl)methylamino]benzoate
CID 43684030
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775657
propan-2-yl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 26716884
propan-2-yl 4-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate
CID 9166836
ethyl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3R)-1-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate
CID 25034180
tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate
CID 134834483
1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea
CID 10173713
N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
CID 87927906

Frequently Asked Questions

What is the IUPAC name of bis[(4-chlorophenyl)methyl]-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]ethyl]-methylazanium?
The IUPAC name of bis[(4-chlorophenyl)methyl]-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]ethyl]-methylazanium (CID 71457771) is bis[(4-chlorophenyl)methyl]-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]ethyl]-methylazanium.
What is the SMILES notation for bis[(4-chlorophenyl)methyl]-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]ethyl]-methylazanium?
The canonical SMILES for bis[(4-chlorophenyl)methyl]-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]ethyl]-methylazanium is CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of bis[(4-chlorophenyl)methyl]-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]ethyl]-methylazanium?
The InChIKey is AWAIMVZXXQUWMW-UMSFTDKQSA-O. The full InChI is InChI=1S/C37H40Cl2N4O5/c1-25(2)48-36(46)29-10-16-32(17-11-29)41-37(47)42-34(22-26-8-18-33(44)19-9-26)35(45)40-20-21-43(3,23-27-4-12-30(38)13-5-27)24-28-6-14-31(39)15-7-28/h4-19,25,34H,20-24H2,1-3H3,(H3-,40,41,42,44,45,46,47)/p+1/t34-/m0/s1.
What are the key properties of bis[(4-chlorophenyl)methyl]-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]ethyl]-methylazanium?
bis[(4-chlorophenyl)methyl]-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]ethyl]-methylazanium has a molecular weight of 692.66 g/mol, XLogP of 6.96, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-chlorophenyl)methyl]-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]ethyl]-methylazanium is sourced from PubChem (CID 71457771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).