dimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate

C53H65N3O15 — CID 159958228

IUPACdimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate
SMILESC=CC[C@H](NC(=O)c1ccccc1)C(=O)OC.COC(=O)C(CC=CC[C@H](NC(=O)c1ccccc1)C(=O)OC)CC(=O)c1ccccc1.COC(=O)C(CC=CC[C@H](NC(C)=O)C(=O)OC)CC(C)=O
InChIInChI=1S/C25H27NO6.C15H23NO6.C13H15NO3/c1-31-24(29)20(17-22(27)18-11-5-3-6-12-18)15-9-10-16-21(25(30)32-2)26-23(28)19-13-7-4-8-14-19;1-10(17)9-12(14(19)21-3)7-5-6-8-13(15(20)22-4)16-11(2)18;1-3-7-11(13(16)17-2)14-12(15)10-8-5-4-6-9-10/h3-14,20-21H,15-17H2,1-2H3,(H,26,28);5-6,12-13H,7-9H2,1-4H3,(H,16,18);3-6,8-9,11H,1,7H2,2H3,(H,14,15)/t20?,21-;12?,13-;11-/m000/s1
InChIKeyOCZHERCYACHAEI-DUUANGPOSA-N
MW984.11 g/mol
LogP5.66
Rot. Bonds25

About dimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate

dimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate (PubChem CID 159958228) has the molecular formula C53H65N3O15 and a molecular weight of 984.11 g/mol. Its IUPAC name is dimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate.

Molecular Properties

Compound Namedimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate
PubChem CID159958228
Molecular FormulaC53H65N3O15
Molecular Weight984.11 g/mol
Exact Mass983.44
IUPAC Namedimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate
SMILESC=CC[C@H](NC(=O)c1ccccc1)C(=O)OC.COC(=O)C(CC=CC[C@H](NC(=O)c1ccccc1)C(=O)OC)CC(=O)c1ccccc1.COC(=O)C(CC=CC[C@H](NC(C)=O)C(=O)OC)CC(C)=O
InChIInChI=1S/C25H27NO6.C15H23NO6.C13H15NO3/c1-31-24(29)20(17-22(27)18-11-5-3-6-12-18)15-9-10-16-21(25(30)32-2)26-23(28)19-13-7-4-8-14-19;1-10(17)9-12(14(19)21-3)7-5-6-8-13(15(20)22-4)16-11(2)18;1-3-7-11(13(16)17-2)14-12(15)10-8-5-4-6-9-10/h3-14,20-21H,15-17H2,1-2H3,(H,26,28);5-6,12-13H,7-9H2,1-4H3,(H,16,18);3-6,8-9,11H,1,7H2,2H3,(H,14,15)/t20?,21-;12?,13-;11-/m000/s1
InChIKeyOCZHERCYACHAEI-DUUANGPOSA-N
XLogP5.66
TPSA252.94 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.11
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze dimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate 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

dimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S,7R)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate
CID 159306023
dimethyl (E,2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate
CID 59187940
methoxycarbonyl 2-phenacylpent-4-enoate
CID 10731156
methyl 2-benzamido-4-methylpent-4-enoate
CID 14493675
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
methyl 2-benzamido-8-tert-butylsulfanyl-7-(tert-butylsulfanylmethyl)oct-4-enoate
CID 70659039
[(2R)-2-benzamido-3-methoxy-3-oxopropyl] benzoate
CID 86334795
N-(1-methoxybut-3-enyl)benzamide
CID 3700027
methyl (2R)-2-[[[(2R)-2-acetamido-3-methoxy-3-oxopropyl]disulfanyl]methyl]-4-oxopentanoate
CID 157135893
methyl 2-hydrazinyl-4-oxo-4-phenylbutanoate
CID 174431465
methyl 2-[2-(2,6-dichlorophenyl)-2-oxoethyl]pent-4-enoate
CID 162067314
methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate
CID 132564669

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate?
The IUPAC name of dimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate (CID 159958228) is dimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate.
What is the SMILES notation for dimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate?
The canonical SMILES for dimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate is C=CC[C@H](NC(=O)c1ccccc1)C(=O)OC.COC(=O)C(CC=CC[C@H](NC(=O)c1ccccc1)C(=O)OC)CC(=O)c1ccccc1.COC(=O)C(CC=CC[C@H](NC(C)=O)C(=O)OC)CC(C)=O.
What is the InChIKey of dimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate?
The InChIKey is OCZHERCYACHAEI-DUUANGPOSA-N. The full InChI is InChI=1S/C25H27NO6.C15H23NO6.C13H15NO3/c1-31-24(29)20(17-22(27)18-11-5-3-6-12-18)15-9-10-16-21(25(30)32-2)26-23(28)19-13-7-4-8-14-19;1-10(17)9-12(14(19)21-3)7-5-6-8-13(15(20)22-4)16-11(2)18;1-3-7-11(13(16)17-2)14-12(15)10-8-5-4-6-9-10/h3-14,20-21H,15-17H2,1-2H3,(H,26,28);5-6,12-13H,7-9H2,1-4H3,(H,16,18);3-6,8-9,11H,1,7H2,2H3,(H,14,15)/t20?,21-;12?,13-;11-/m000/s1.
What are the key properties of dimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate?
dimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate has a molecular weight of 984.11 g/mol, XLogP of 5.66, 25 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate is sourced from PubChem (CID 159958228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).