formamide;N-methylmethanamine;prop-2-enyl 2-[[6-amino-2-[(5-ethoxy-4-methyl-5-oxopentanoyl)amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate

C26H46N6O9 — CID 171550340

IUPACformamide;N-methylmethanamine;prop-2-enyl 2-[[6-amino-2-[(5-ethoxy-4-methyl-5-oxopentanoyl)amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate
SMILESCNC.NC=O.[H]/N=C/C(=O)CCC(NC(=O)C(CCC(=O)CN)NC(=O)CCC(C)C(=O)OCC)C(=O)OCC=C
InChIInChI=1S/C23H36N4O8.C2H7N.CH3NO/c1-4-12-35-23(33)19(10-8-17(29)14-25)27-21(31)18(9-7-16(28)13-24)26-20(30)11-6-15(3)22(32)34-5-2;1-3-2;2-1-3/h4,14-15,18-19,25H,1,5-13,24H2,2-3H3,(H,26,30)(H,27,31);3H,1-2H3;1H,(H2,2,3)/b25-14+;;
InChIKeyACTZTCLOSDZHPC-OGTSOACOSA-N
MW586.69 g/mol
LogP-1.09
Rot. Bonds19

About formamide;N-methylmethanamine;prop-2-enyl 2-[[6-amino-2-[(5-ethoxy-4-methyl-5-oxopentanoyl)amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate

formamide;N-methylmethanamine;prop-2-enyl 2-[[6-amino-2-[(5-ethoxy-4-methyl-5-oxopentanoyl)amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate (PubChem CID 171550340) has the molecular formula C26H46N6O9 and a molecular weight of 586.69 g/mol. Its IUPAC name is formamide;N-methylmethanamine;prop-2-enyl 2-[[6-amino-2-[(5-ethoxy-4-methyl-5-oxopentanoyl)amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate.

Molecular Properties

Compound Nameformamide;N-methylmethanamine;prop-2-enyl 2-[[6-amino-2-[(5-ethoxy-4-methyl-5-oxopentanoyl)amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate
PubChem CID171550340
Molecular FormulaC26H46N6O9
Molecular Weight586.69 g/mol
Exact Mass586.33
IUPAC Nameformamide;N-methylmethanamine;prop-2-enyl 2-[[6-amino-2-[(5-ethoxy-4-methyl-5-oxopentanoyl)amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate
SMILESCNC.NC=O.[H]/N=C/C(=O)CCC(NC(=O)C(CCC(=O)CN)NC(=O)CCC(C)C(=O)OCC)C(=O)OCC=C
InChIInChI=1S/C23H36N4O8.C2H7N.CH3NO/c1-4-12-35-23(33)19(10-8-17(29)14-25)27-21(31)18(9-7-16(28)13-24)26-20(30)11-6-15(3)22(32)34-5-2;1-3-2;2-1-3/h4,14-15,18-19,25H,1,5-13,24H2,2-3H3,(H,26,30)(H,27,31);3H,1-2H3;1H,(H2,2,3)/b25-14+;;
InChIKeyACTZTCLOSDZHPC-OGTSOACOSA-N
XLogP-1.09
TPSA249.93 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 5-1.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze formamide;N-methylmethanamine;prop-2-enyl 2-[[6-amino-2-[(5-ethoxy-4-methyl-5-oxopentanoyl)amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate with MolForge

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Related Compounds

2-[[6-amino-2-[[4-carboxy-4-[[2-(dimethylamino)acetyl]amino]butanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoic acid
CID 171550281
sodium 2-[[6-amino-2-[[4-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate
CID 171550241
[2-[[6-amino-2-[[4-[[2-(dimethylamino)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoyl]oxyazanium
CID 171550321
tert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate
CID 171550222
propan-2-yl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015808
propan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate
CID 167015814
methoxymethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 167014854
propan-2-yl (2S)-6-imino-5-oxo-2-[[(2S)-2-propan-2-yloxypentanoyl]amino]hexanoate
CID 167014877
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxypentanoyl]amino]-5-oxohexanoate
CID 167014874
propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate
CID 167014909
propan-2-yl (2S)-2-[[(2S)-2-hydroxyhexanoyl]amino]-7-imino-6-oxoheptanoate
CID 170445067
methyl (2S)-2-[[(4S)-5-[[(2S)-1-[[(2R)-1-methoxy-1-oxopentan-2-yl]amino]-5-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-5-oxopentanoyl]amino]pentanoate
CID 59054841

Frequently Asked Questions

What is the IUPAC name of formamide;N-methylmethanamine;prop-2-enyl 2-[[6-amino-2-[(5-ethoxy-4-methyl-5-oxopentanoyl)amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate?
The IUPAC name of formamide;N-methylmethanamine;prop-2-enyl 2-[[6-amino-2-[(5-ethoxy-4-methyl-5-oxopentanoyl)amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate (CID 171550340) is formamide;N-methylmethanamine;prop-2-enyl 2-[[6-amino-2-[(5-ethoxy-4-methyl-5-oxopentanoyl)amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate.
What is the SMILES notation for formamide;N-methylmethanamine;prop-2-enyl 2-[[6-amino-2-[(5-ethoxy-4-methyl-5-oxopentanoyl)amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate?
The canonical SMILES for formamide;N-methylmethanamine;prop-2-enyl 2-[[6-amino-2-[(5-ethoxy-4-methyl-5-oxopentanoyl)amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate is CNC.NC=O.[H]/N=C/C(=O)CCC(NC(=O)C(CCC(=O)CN)NC(=O)CCC(C)C(=O)OCC)C(=O)OCC=C.
What is the InChIKey of formamide;N-methylmethanamine;prop-2-enyl 2-[[6-amino-2-[(5-ethoxy-4-methyl-5-oxopentanoyl)amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate?
The InChIKey is ACTZTCLOSDZHPC-OGTSOACOSA-N. The full InChI is InChI=1S/C23H36N4O8.C2H7N.CH3NO/c1-4-12-35-23(33)19(10-8-17(29)14-25)27-21(31)18(9-7-16(28)13-24)26-20(30)11-6-15(3)22(32)34-5-2;1-3-2;2-1-3/h4,14-15,18-19,25H,1,5-13,24H2,2-3H3,(H,26,30)(H,27,31);3H,1-2H3;1H,(H2,2,3)/b25-14+;;.
What are the key properties of formamide;N-methylmethanamine;prop-2-enyl 2-[[6-amino-2-[(5-ethoxy-4-methyl-5-oxopentanoyl)amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate?
formamide;N-methylmethanamine;prop-2-enyl 2-[[6-amino-2-[(5-ethoxy-4-methyl-5-oxopentanoyl)amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate has a molecular weight of 586.69 g/mol, XLogP of -1.09, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for formamide;N-methylmethanamine;prop-2-enyl 2-[[6-amino-2-[(5-ethoxy-4-methyl-5-oxopentanoyl)amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoate is sourced from PubChem (CID 171550340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).