N-ethylacetamide;4-[[2-formamido-3-(4-phenylphenyl)propanoyl]amino]butanoic acid;methanamine;N'-propylmethanimidamide

C29H46N6O5 — CID 143157406

IUPACN-ethylacetamide;4-[[2-formamido-3-(4-phenylphenyl)propanoyl]amino]butanoic acid;methanamine;N'-propylmethanimidamide
SMILESCCC/N=C/N.CCNC(C)=O.CN.O=CNC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCCC(=O)O
InChIInChI=1S/C20H22N2O4.C4H10N2.C4H9NO.CH5N/c23-14-22-18(20(26)21-12-4-7-19(24)25)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16;1-2-3-6-4-5;1-3-5-4(2)6;1-2/h1-3,5-6,8-11,14,18H,4,7,12-13H2,(H,21,26)(H,22,23)(H,24,25);4H,2-3H2,1H3,(H2,5,6);3H2,1-2H3,(H,5,6);2H2,1H3
InChIKeyFLDPLOUQFBNWMG-UHFFFAOYSA-N
MW558.72 g/mol
LogP2.09
Rot. Bonds13

About N-ethylacetamide;4-[[2-formamido-3-(4-phenylphenyl)propanoyl]amino]butanoic acid;methanamine;N'-propylmethanimidamide

N-ethylacetamide;4-[[2-formamido-3-(4-phenylphenyl)propanoyl]amino]butanoic acid;methanamine;N'-propylmethanimidamide (PubChem CID 143157406) has the molecular formula C29H46N6O5 and a molecular weight of 558.72 g/mol. Its IUPAC name is N-ethylacetamide;4-[[2-formamido-3-(4-phenylphenyl)propanoyl]amino]butanoic acid;methanamine;N'-propylmethanimidamide.

Molecular Properties

Compound NameN-ethylacetamide;4-[[2-formamido-3-(4-phenylphenyl)propanoyl]amino]butanoic acid;methanamine;N'-propylmethanimidamide
PubChem CID143157406
Molecular FormulaC29H46N6O5
Molecular Weight558.72 g/mol
Exact Mass558.35
IUPAC NameN-ethylacetamide;4-[[2-formamido-3-(4-phenylphenyl)propanoyl]amino]butanoic acid;methanamine;N'-propylmethanimidamide
SMILESCCC/N=C/N.CCNC(C)=O.CN.O=CNC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCCC(=O)O
InChIInChI=1S/C20H22N2O4.C4H10N2.C4H9NO.CH5N/c23-14-22-18(20(26)21-12-4-7-19(24)25)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16;1-2-3-6-4-5;1-3-5-4(2)6;1-2/h1-3,5-6,8-11,14,18H,4,7,12-13H2,(H,21,26)(H,22,23)(H,24,25);4H,2-3H2,1H3,(H2,5,6);3H2,1-2H3,(H,5,6);2H2,1H3
InChIKeyFLDPLOUQFBNWMG-UHFFFAOYSA-N
XLogP2.09
TPSA189.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 52.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S)-2-formamido-3-phenylpropanoyl]amino]butanoic acid
CID 89041039
5-[[2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-pentylpentanamide
CID 171640025
N-[(2S)-3-oxo-1-phenylheptan-2-yl]formamide
CID 89181328
4-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-(3-methylbutan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-formamido-4-oxobutanoic acid;4-[[3-carboxy-1-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid;ethane;formamide
CID 171532159
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
2-formamido-N-methyl-3-phenylpropanamide
CID 14245854
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
4-amino-5-[[1-[[1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid
CID 89358993
(3S)-3-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-4-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethylamino]-4-oxobutanoic acid
CID 58903945
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide;tris(2,2,2-trifluoroacetic acid)
CID 11787731
4-[[5-ethoxy-5-oxo-4-[(4-phenylphenyl)methyl]pentyl]amino]-4-oxobutanoic acid
CID 11856049
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid
CID 59607550

Frequently Asked Questions

What is the IUPAC name of N-ethylacetamide;4-[[2-formamido-3-(4-phenylphenyl)propanoyl]amino]butanoic acid;methanamine;N'-propylmethanimidamide?
The IUPAC name of N-ethylacetamide;4-[[2-formamido-3-(4-phenylphenyl)propanoyl]amino]butanoic acid;methanamine;N'-propylmethanimidamide (CID 143157406) is N-ethylacetamide;4-[[2-formamido-3-(4-phenylphenyl)propanoyl]amino]butanoic acid;methanamine;N'-propylmethanimidamide.
What is the SMILES notation for N-ethylacetamide;4-[[2-formamido-3-(4-phenylphenyl)propanoyl]amino]butanoic acid;methanamine;N'-propylmethanimidamide?
The canonical SMILES for N-ethylacetamide;4-[[2-formamido-3-(4-phenylphenyl)propanoyl]amino]butanoic acid;methanamine;N'-propylmethanimidamide is CCC/N=C/N.CCNC(C)=O.CN.O=CNC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCCC(=O)O.
What is the InChIKey of N-ethylacetamide;4-[[2-formamido-3-(4-phenylphenyl)propanoyl]amino]butanoic acid;methanamine;N'-propylmethanimidamide?
The InChIKey is FLDPLOUQFBNWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4.C4H10N2.C4H9NO.CH5N/c23-14-22-18(20(26)21-12-4-7-19(24)25)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16;1-2-3-6-4-5;1-3-5-4(2)6;1-2/h1-3,5-6,8-11,14,18H,4,7,12-13H2,(H,21,26)(H,22,23)(H,24,25);4H,2-3H2,1H3,(H2,5,6);3H2,1-2H3,(H,5,6);2H2,1H3.
What are the key properties of N-ethylacetamide;4-[[2-formamido-3-(4-phenylphenyl)propanoyl]amino]butanoic acid;methanamine;N'-propylmethanimidamide?
N-ethylacetamide;4-[[2-formamido-3-(4-phenylphenyl)propanoyl]amino]butanoic acid;methanamine;N'-propylmethanimidamide has a molecular weight of 558.72 g/mol, XLogP of 2.09, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylacetamide;4-[[2-formamido-3-(4-phenylphenyl)propanoyl]amino]butanoic acid;methanamine;N'-propylmethanimidamide is sourced from PubChem (CID 143157406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).