bis(2-acetamido-3-phenylpropanoic acid);tetrakis(N,N-dimethylacetamide);ethane;methanamine;hexakis(methyl 2-acetamido-3-phenylpropanoate);bis(N-methylmethanamine)

C124H200N16O28 — CID 159994995

IUPACbis(2-acetamido-3-phenylpropanoic acid);tetrakis(N,N-dimethylacetamide);ethane;methanamine;hexakis(methyl 2-acetamido-3-phenylpropanoate);bis(N-methylmethanamine)
SMILESCC.CC.CC.CC.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)NC(Cc1ccccc1)C(=O)O.CC(=O)NC(Cc1ccccc1)C(=O)O.CN.CN.CNC.CNC.COC(=O)C(Cc1ccccc1)NC(C)=O.COC(=O)C(Cc1ccccc1)NC(C)=O.COC(=O)C(Cc1ccccc1)NC(C)=O.COC(=O)C(Cc1ccccc1)NC(C)=O.COC(=O)C(Cc1ccccc1)NC(C)=O.COC(=O)C(Cc1ccccc1)NC(C)=O
InChIInChI=1S/6C12H15NO3.2C11H13NO3.4C4H9NO.2C2H7N.4C2H6.2CH5N/c6*1-9(14)13-11(12(15)16-2)8-10-6-4-3-5-7-10;2*1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9;4*1-4(6)5(2)3;2*1-3-2;6*1-2/h6*3-7,11H,8H2,1-2H3,(H,13,14);2*2-6,10H,7H2,1H3,(H,12,13)(H,14,15);4*1-3H3;2*3H,1-2H3;4*1-2H3;2*2H2,1H3
InChIKeyOHKUTZYABWOOON-UHFFFAOYSA-N
MW2363.05 g/mol
LogP10.38
Rot. Bonds32

About bis(2-acetamido-3-phenylpropanoic acid);tetrakis(N,N-dimethylacetamide);ethane;methanamine;hexakis(methyl 2-acetamido-3-phenylpropanoate);bis(N-methylmethanamine)

bis(2-acetamido-3-phenylpropanoic acid);tetrakis(N,N-dimethylacetamide);ethane;methanamine;hexakis(methyl 2-acetamido-3-phenylpropanoate);bis(N-methylmethanamine) (PubChem CID 159994995) has the molecular formula C124H200N16O28 and a molecular weight of 2363.05 g/mol. Its IUPAC name is bis(2-acetamido-3-phenylpropanoic acid);tetrakis(N,N-dimethylacetamide);ethane;methanamine;hexakis(methyl 2-acetamido-3-phenylpropanoate);bis(N-methylmethanamine).

Molecular Properties

Compound Namebis(2-acetamido-3-phenylpropanoic acid);tetrakis(N,N-dimethylacetamide);ethane;methanamine;hexakis(methyl 2-acetamido-3-phenylpropanoate);bis(N-methylmethanamine)
PubChem CID159994995
Molecular FormulaC124H200N16O28
Molecular Weight2363.05 g/mol
Exact Mass2361.47
IUPAC Namebis(2-acetamido-3-phenylpropanoic acid);tetrakis(N,N-dimethylacetamide);ethane;methanamine;hexakis(methyl 2-acetamido-3-phenylpropanoate);bis(N-methylmethanamine)
SMILESCC.CC.CC.CC.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)NC(Cc1ccccc1)C(=O)O.CC(=O)NC(Cc1ccccc1)C(=O)O.CN.CN.CNC.CNC.COC(=O)C(Cc1ccccc1)NC(C)=O.COC(=O)C(Cc1ccccc1)NC(C)=O.COC(=O)C(Cc1ccccc1)NC(C)=O.COC(=O)C(Cc1ccccc1)NC(C)=O.COC(=O)C(Cc1ccccc1)NC(C)=O.COC(=O)C(Cc1ccccc1)NC(C)=O
InChIInChI=1S/6C12H15NO3.2C11H13NO3.4C4H9NO.2C2H7N.4C2H6.2CH5N/c6*1-9(14)13-11(12(15)16-2)8-10-6-4-3-5-7-10;2*1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9;4*1-4(6)5(2)3;2*1-3-2;6*1-2/h6*3-7,11H,8H2,1-2H3,(H,13,14);2*2-6,10H,7H2,1H3,(H,12,13)(H,14,15);4*1-3H3;2*3H,1-2H3;4*1-2H3;2*2H2,1H3
InChIKeyOHKUTZYABWOOON-UHFFFAOYSA-N
XLogP10.38
TPSA622.54 Ų
H-Bond Donors14
H-Bond Acceptors30
Rotatable Bonds32
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002363.05
LogP ≤ 510.38
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethylacetamide;ethane;methyl 2-acetamido-3-phenylpropanoate
CID 91577350
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
(2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate
CID 159179016
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
fluoro 2-acetamido-3-phenylpropanoate
CID 171034994
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
(2S)-2-acetamido-3-[4-[benzyl(methyl)amino]phenyl]propanoic acid
CID 11823586
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830

Frequently Asked Questions

What is the IUPAC name of bis(2-acetamido-3-phenylpropanoic acid);tetrakis(N,N-dimethylacetamide);ethane;methanamine;hexakis(methyl 2-acetamido-3-phenylpropanoate);bis(N-methylmethanamine)?
The IUPAC name of bis(2-acetamido-3-phenylpropanoic acid);tetrakis(N,N-dimethylacetamide);ethane;methanamine;hexakis(methyl 2-acetamido-3-phenylpropanoate);bis(N-methylmethanamine) (CID 159994995) is bis(2-acetamido-3-phenylpropanoic acid);tetrakis(N,N-dimethylacetamide);ethane;methanamine;hexakis(methyl 2-acetamido-3-phenylpropanoate);bis(N-methylmethanamine).
What is the SMILES notation for bis(2-acetamido-3-phenylpropanoic acid);tetrakis(N,N-dimethylacetamide);ethane;methanamine;hexakis(methyl 2-acetamido-3-phenylpropanoate);bis(N-methylmethanamine)?
The canonical SMILES for bis(2-acetamido-3-phenylpropanoic acid);tetrakis(N,N-dimethylacetamide);ethane;methanamine;hexakis(methyl 2-acetamido-3-phenylpropanoate);bis(N-methylmethanamine) is CC.CC.CC.CC.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)N(C)C.CC(=O)NC(Cc1ccccc1)C(=O)O.CC(=O)NC(Cc1ccccc1)C(=O)O.CN.CN.CNC.CNC.COC(=O)C(Cc1ccccc1)NC(C)=O.COC(=O)C(Cc1ccccc1)NC(C)=O.COC(=O)C(Cc1ccccc1)NC(C)=O.COC(=O)C(Cc1ccccc1)NC(C)=O.COC(=O)C(Cc1ccccc1)NC(C)=O.COC(=O)C(Cc1ccccc1)NC(C)=O.
What is the InChIKey of bis(2-acetamido-3-phenylpropanoic acid);tetrakis(N,N-dimethylacetamide);ethane;methanamine;hexakis(methyl 2-acetamido-3-phenylpropanoate);bis(N-methylmethanamine)?
The InChIKey is OHKUTZYABWOOON-UHFFFAOYSA-N. The full InChI is InChI=1S/6C12H15NO3.2C11H13NO3.4C4H9NO.2C2H7N.4C2H6.2CH5N/c6*1-9(14)13-11(12(15)16-2)8-10-6-4-3-5-7-10;2*1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9;4*1-4(6)5(2)3;2*1-3-2;6*1-2/h6*3-7,11H,8H2,1-2H3,(H,13,14);2*2-6,10H,7H2,1H3,(H,12,13)(H,14,15);4*1-3H3;2*3H,1-2H3;4*1-2H3;2*2H2,1H3.
What are the key properties of bis(2-acetamido-3-phenylpropanoic acid);tetrakis(N,N-dimethylacetamide);ethane;methanamine;hexakis(methyl 2-acetamido-3-phenylpropanoate);bis(N-methylmethanamine)?
bis(2-acetamido-3-phenylpropanoic acid);tetrakis(N,N-dimethylacetamide);ethane;methanamine;hexakis(methyl 2-acetamido-3-phenylpropanoate);bis(N-methylmethanamine) has a molecular weight of 2363.05 g/mol, XLogP of 10.38, 32 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-acetamido-3-phenylpropanoic acid);tetrakis(N,N-dimethylacetamide);ethane;methanamine;hexakis(methyl 2-acetamido-3-phenylpropanoate);bis(N-methylmethanamine) is sourced from PubChem (CID 159994995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).