hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hept-6-enoyloxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C44H70Cl6N6O13 — CID 157133147

IUPAChept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hept-6-enoyloxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESC=CCCCCC(=O)O.C=CCCCCC(=O)O[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1)C(C)C.CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
InChIInChI=1S/C22H34Cl3N3O6.C15H24Cl3N3O5.C7H12O2/c1-5-6-7-8-11-17(29)34-18(14(2)3)19(30)26-15(4)20(31)28-12-9-10-16(27-28)21(32)33-13-22(23,24)25;1-8(2)11(22)12(23)19-9(3)13(24)21-6-4-5-10(20-21)14(25)26-7-15(16,17)18;1-2-3-4-5-6-7(8)9/h5,14-16,18,27H,1,6-13H2,2-4H3,(H,26,30);8-11,20,22H,4-7H2,1-3H3,(H,19,23);2H,1,3-6H2,(H,8,9)/t15-,16-,18-;9-,10-,11-;/m00./s1
InChIKeyAJHPPCJCQYDCGQ-BNBFSBINSA-N
MW1103.79 g/mol
LogP5.95
Rot. Bonds23

About hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hept-6-enoyloxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hept-6-enoyloxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 157133147) has the molecular formula C44H70Cl6N6O13 and a molecular weight of 1103.79 g/mol. Its IUPAC name is hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hept-6-enoyloxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Namehept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hept-6-enoyloxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
PubChem CID157133147
Molecular FormulaC44H70Cl6N6O13
Molecular Weight1103.79 g/mol
Exact Mass1100.31
IUPAC Namehept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hept-6-enoyloxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESC=CCCCCC(=O)O.C=CCCCCC(=O)O[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1)C(C)C.CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
InChIInChI=1S/C22H34Cl3N3O6.C15H24Cl3N3O5.C7H12O2/c1-5-6-7-8-11-17(29)34-18(14(2)3)19(30)26-15(4)20(31)28-12-9-10-16(27-28)21(32)33-13-22(23,24)25;1-8(2)11(22)12(23)19-9(3)13(24)21-6-4-5-10(20-21)14(25)26-7-15(16,17)18;1-2-3-4-5-6-7(8)9/h5,14-16,18,27H,1,6-13H2,2-4H3,(H,26,30);8-11,20,22H,4-7H2,1-3H3,(H,19,23);2H,1,3-6H2,(H,8,9)/t15-,16-,18-;9-,10-,11-;/m00./s1
InChIKeyAJHPPCJCQYDCGQ-BNBFSBINSA-N
XLogP5.95
TPSA259.31 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001103.79
LogP ≤ 55.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hept-6-enoyloxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate 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

2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 122448940
2,2,2-trichloroethyl 1-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123523611
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 118175776
2,2,2-trichloroethyl (3S)-1-[2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methoxypropanoyl]diazinane-3-carboxylate
CID 118175724
2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123190537
[(2S)-3-methyl-1-[[(2S)-1-[(3S)-3-(methylcarbamoyl)diazinan-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] but-3-enoate
CID 134235219
2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate
CID 123712065
2,2,2-trichloroethyl (3S)-1-[(2S)-2-(methylamino)propanoyl]diazinane-3-carboxylate
CID 130196086
methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 163607557
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 86706028
[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[(3-methyl-2-pent-4-enoxybutanoyl)amino]propanoyl]diazinane-3-carboxylate
CID 146244879
2,2,2-trichloroethyl (3S)-1-[2-[[2-[(E)-2,2-dimethyl-4-[2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 134227337

Frequently Asked Questions

What is the IUPAC name of hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hept-6-enoyloxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The IUPAC name of hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hept-6-enoyloxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 157133147) is hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hept-6-enoyloxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hept-6-enoyloxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The canonical SMILES for hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hept-6-enoyloxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is C=CCCCCC(=O)O.C=CCCCCC(=O)O[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1)C(C)C.CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.
What is the InChIKey of hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hept-6-enoyloxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The InChIKey is AJHPPCJCQYDCGQ-BNBFSBINSA-N. The full InChI is InChI=1S/C22H34Cl3N3O6.C15H24Cl3N3O5.C7H12O2/c1-5-6-7-8-11-17(29)34-18(14(2)3)19(30)26-15(4)20(31)28-12-9-10-16(27-28)21(32)33-13-22(23,24)25;1-8(2)11(22)12(23)19-9(3)13(24)21-6-4-5-10(20-21)14(25)26-7-15(16,17)18;1-2-3-4-5-6-7(8)9/h5,14-16,18,27H,1,6-13H2,2-4H3,(H,26,30);8-11,20,22H,4-7H2,1-3H3,(H,19,23);2H,1,3-6H2,(H,8,9)/t15-,16-,18-;9-,10-,11-;/m00./s1.
What are the key properties of hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hept-6-enoyloxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hept-6-enoyloxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 1103.79 g/mol, XLogP of 5.95, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hept-6-enoyloxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 157133147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).