methyl 6-[[(2S)-1-[[(2R)-1-[3-hydroxy-5-(hydroxymethyl)anilino]but-3-en-2-yl]amino]-1-oxobut-3-en-2-yl]amino]-6-oxohexanoate

C22H31N3O6 — CID 146653390

IUPACmethyl 6-[[(2S)-1-[[(2R)-1-[3-hydroxy-5-(hydroxymethyl)anilino]but-3-en-2-yl]amino]-1-oxobut-3-en-2-yl]amino]-6-oxohexanoate
SMILESC=C[C@H](CNc1cc(O)cc(CO)c1)NC(=O)[C@H](C=C)NC(=O)CCCCC(=O)OC
InChIInChI=1S/C22H31N3O6/c1-4-16(13-23-17-10-15(14-26)11-18(27)12-17)24-22(30)19(5-2)25-20(28)8-6-7-9-21(29)31-3/h4-5,10-12,16,19,23,26-27H,1-2,6-9,13-14H2,3H3,(H,24,30)(H,25,28)/t16-,19+/m1/s1
InChIKeyGQHRNZJTCGCVMN-APWZRJJASA-N
MW433.51 g/mol
LogP1.37
Rot. Bonds14

About methyl 6-[[(2S)-1-[[(2R)-1-[3-hydroxy-5-(hydroxymethyl)anilino]but-3-en-2-yl]amino]-1-oxobut-3-en-2-yl]amino]-6-oxohexanoate

methyl 6-[[(2S)-1-[[(2R)-1-[3-hydroxy-5-(hydroxymethyl)anilino]but-3-en-2-yl]amino]-1-oxobut-3-en-2-yl]amino]-6-oxohexanoate (PubChem CID 146653390) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is methyl 6-[[(2S)-1-[[(2R)-1-[3-hydroxy-5-(hydroxymethyl)anilino]but-3-en-2-yl]amino]-1-oxobut-3-en-2-yl]amino]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[[(2S)-1-[[(2R)-1-[3-hydroxy-5-(hydroxymethyl)anilino]but-3-en-2-yl]amino]-1-oxobut-3-en-2-yl]amino]-6-oxohexanoate
PubChem CID146653390
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Namemethyl 6-[[(2S)-1-[[(2R)-1-[3-hydroxy-5-(hydroxymethyl)anilino]but-3-en-2-yl]amino]-1-oxobut-3-en-2-yl]amino]-6-oxohexanoate
SMILESC=C[C@H](CNc1cc(O)cc(CO)c1)NC(=O)[C@H](C=C)NC(=O)CCCCC(=O)OC
InChIInChI=1S/C22H31N3O6/c1-4-16(13-23-17-10-15(14-26)11-18(27)12-17)24-22(30)19(5-2)25-20(28)8-6-7-9-21(29)31-3/h4-5,10-12,16,19,23,26-27H,1-2,6-9,13-14H2,3H3,(H,24,30)(H,25,28)/t16-,19+/m1/s1
InChIKeyGQHRNZJTCGCVMN-APWZRJJASA-N
XLogP1.37
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-[[(2S)-1-[[(2R)-1-[3-hydroxy-5-(hydroxymethyl)anilino]but-3-en-2-yl]amino]-1-oxobut-3-en-2-yl]amino]-6-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-[[(2S)-1-[[(2R)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 118928103
methyl 6-[[2-[[2-[[2-[3,5-bis(hydroxymethyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate
CID 118928031
methyl 6-[[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoylamino]-6-oxohexanoate
CID 130333043
methyl 6-[[(2S,5R)-6-[3-(chloromethyl)-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate
CID 158182511
methyl 9-(benzylamino)undec-10-enoate
CID 134838950
methyl 4-(3-hydroxyphenyl)butanoate
CID 54142007
methyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
CID 66747921
2-[[2-[(6-methoxy-6-oxohexanoyl)amino]acetyl]amino]propanoic acid
CID 146653603
methyl 6-[[(2S)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]amino]-6-oxohexanoate
CID 56836251
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
methyl 6-[[(2S)-1-[[1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 88564812
methyl 6-[[(2R)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]hexanoate
CID 14599448

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S)-1-[[(2R)-1-[3-hydroxy-5-(hydroxymethyl)anilino]but-3-en-2-yl]amino]-1-oxobut-3-en-2-yl]amino]-6-oxohexanoate?
The IUPAC name of methyl 6-[[(2S)-1-[[(2R)-1-[3-hydroxy-5-(hydroxymethyl)anilino]but-3-en-2-yl]amino]-1-oxobut-3-en-2-yl]amino]-6-oxohexanoate (CID 146653390) is methyl 6-[[(2S)-1-[[(2R)-1-[3-hydroxy-5-(hydroxymethyl)anilino]but-3-en-2-yl]amino]-1-oxobut-3-en-2-yl]amino]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[[(2S)-1-[[(2R)-1-[3-hydroxy-5-(hydroxymethyl)anilino]but-3-en-2-yl]amino]-1-oxobut-3-en-2-yl]amino]-6-oxohexanoate?
The canonical SMILES for methyl 6-[[(2S)-1-[[(2R)-1-[3-hydroxy-5-(hydroxymethyl)anilino]but-3-en-2-yl]amino]-1-oxobut-3-en-2-yl]amino]-6-oxohexanoate is C=C[C@H](CNc1cc(O)cc(CO)c1)NC(=O)[C@H](C=C)NC(=O)CCCCC(=O)OC.
What is the InChIKey of methyl 6-[[(2S)-1-[[(2R)-1-[3-hydroxy-5-(hydroxymethyl)anilino]but-3-en-2-yl]amino]-1-oxobut-3-en-2-yl]amino]-6-oxohexanoate?
The InChIKey is GQHRNZJTCGCVMN-APWZRJJASA-N. The full InChI is InChI=1S/C22H31N3O6/c1-4-16(13-23-17-10-15(14-26)11-18(27)12-17)24-22(30)19(5-2)25-20(28)8-6-7-9-21(29)31-3/h4-5,10-12,16,19,23,26-27H,1-2,6-9,13-14H2,3H3,(H,24,30)(H,25,28)/t16-,19+/m1/s1.
What are the key properties of methyl 6-[[(2S)-1-[[(2R)-1-[3-hydroxy-5-(hydroxymethyl)anilino]but-3-en-2-yl]amino]-1-oxobut-3-en-2-yl]amino]-6-oxohexanoate?
methyl 6-[[(2S)-1-[[(2R)-1-[3-hydroxy-5-(hydroxymethyl)anilino]but-3-en-2-yl]amino]-1-oxobut-3-en-2-yl]amino]-6-oxohexanoate has a molecular weight of 433.51 g/mol, XLogP of 1.37, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2S)-1-[[(2R)-1-[3-hydroxy-5-(hydroxymethyl)anilino]but-3-en-2-yl]amino]-1-oxobut-3-en-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 146653390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).