tert-butyl 4-[[(E,4E)-2-amino-3-[(2,6-dichlorobenzoyl)amino]-4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonyliminobut-2-enoyl]amino]piperidine-1-carboxylate

C30H35Cl2N5O9S — CID 171649638

IUPACtert-butyl 4-[[(E,4E)-2-amino-3-[(2,6-dichlorobenzoyl)amino]-4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonyliminobut-2-enoyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)COc1ccc(S(=O)(=O)/N=C/C(NC(=O)c2c(Cl)cccc2Cl)=C(\N)C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C30H35Cl2N5O9S/c1-30(2,3)46-29(41)37-14-12-18(13-15-37)35-28(40)26(33)23(36-27(39)25-21(31)6-5-7-22(25)32)16-34-47(42,43)20-10-8-19(9-11-20)45-17-24(38)44-4/h5-11,16,18H,12-15,17,33H2,1-4H3,(H,35,40)(H,36,39)/b26-23+,34-16+
InChIKeyLHZFPUVXTRANFH-GGLBRSKBSA-N
MW712.61 g/mol
LogP3.42
Rot. Bonds10

About tert-butyl 4-[[(E,4E)-2-amino-3-[(2,6-dichlorobenzoyl)amino]-4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonyliminobut-2-enoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[(E,4E)-2-amino-3-[(2,6-dichlorobenzoyl)amino]-4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonyliminobut-2-enoyl]amino]piperidine-1-carboxylate (PubChem CID 171649638) has the molecular formula C30H35Cl2N5O9S and a molecular weight of 712.61 g/mol. Its IUPAC name is tert-butyl 4-[[(E,4E)-2-amino-3-[(2,6-dichlorobenzoyl)amino]-4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonyliminobut-2-enoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(E,4E)-2-amino-3-[(2,6-dichlorobenzoyl)amino]-4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonyliminobut-2-enoyl]amino]piperidine-1-carboxylate
PubChem CID171649638
Molecular FormulaC30H35Cl2N5O9S
Molecular Weight712.61 g/mol
Exact Mass711.15
IUPAC Nametert-butyl 4-[[(E,4E)-2-amino-3-[(2,6-dichlorobenzoyl)amino]-4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonyliminobut-2-enoyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)COc1ccc(S(=O)(=O)/N=C/C(NC(=O)c2c(Cl)cccc2Cl)=C(\N)C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C30H35Cl2N5O9S/c1-30(2,3)46-29(41)37-14-12-18(13-15-37)35-28(40)26(33)23(36-27(39)25-21(31)6-5-7-22(25)32)16-34-47(42,43)20-10-8-19(9-11-20)45-17-24(38)44-4/h5-11,16,18H,12-15,17,33H2,1-4H3,(H,35,40)(H,36,39)/b26-23+,34-16+
InChIKeyLHZFPUVXTRANFH-GGLBRSKBSA-N
XLogP3.42
TPSA195.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.61
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[(E,4E)-2-amino-3-[(2,6-dichlorobenzoyl)amino]-4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonyliminobut-2-enoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(2,3-dichlorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 24953157
tert-butyl 4-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate
CID 55978423
tert-butyl 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]piperidine-1-carboxylate
CID 69491693
tert-butyl 3-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidine-1-carboxylate
CID 139730433
tert-butyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1-(propan-2-yloxycarbonyloxymethyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate
CID 155229817
tert-butyl 4-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602823
tert-butyl 4-[(2,6-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71647204
tert-butyl (3R)-3-[(2-phenoxyacetyl)amino]pyrrolidine-1-carboxylate
CID 96510561
tert-butyl 4-[[2-(2,6-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 55986374
tert-butyl 4-[(2-pyridin-3-yloxyacetyl)amino]piperidine-1-carboxylate
CID 69321662
tert-butyl 4-[(4-chlorophenoxy)carbonylamino]piperidine-1-carboxylate
CID 127548323
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(E,4E)-2-amino-3-[(2,6-dichlorobenzoyl)amino]-4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonyliminobut-2-enoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(E,4E)-2-amino-3-[(2,6-dichlorobenzoyl)amino]-4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonyliminobut-2-enoyl]amino]piperidine-1-carboxylate (CID 171649638) is tert-butyl 4-[[(E,4E)-2-amino-3-[(2,6-dichlorobenzoyl)amino]-4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonyliminobut-2-enoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(E,4E)-2-amino-3-[(2,6-dichlorobenzoyl)amino]-4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonyliminobut-2-enoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(E,4E)-2-amino-3-[(2,6-dichlorobenzoyl)amino]-4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonyliminobut-2-enoyl]amino]piperidine-1-carboxylate is COC(=O)COc1ccc(S(=O)(=O)/N=C/C(NC(=O)c2c(Cl)cccc2Cl)=C(\N)C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[[(E,4E)-2-amino-3-[(2,6-dichlorobenzoyl)amino]-4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonyliminobut-2-enoyl]amino]piperidine-1-carboxylate?
The InChIKey is LHZFPUVXTRANFH-GGLBRSKBSA-N. The full InChI is InChI=1S/C30H35Cl2N5O9S/c1-30(2,3)46-29(41)37-14-12-18(13-15-37)35-28(40)26(33)23(36-27(39)25-21(31)6-5-7-22(25)32)16-34-47(42,43)20-10-8-19(9-11-20)45-17-24(38)44-4/h5-11,16,18H,12-15,17,33H2,1-4H3,(H,35,40)(H,36,39)/b26-23+,34-16+.
What are the key properties of tert-butyl 4-[[(E,4E)-2-amino-3-[(2,6-dichlorobenzoyl)amino]-4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonyliminobut-2-enoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[(E,4E)-2-amino-3-[(2,6-dichlorobenzoyl)amino]-4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonyliminobut-2-enoyl]amino]piperidine-1-carboxylate has a molecular weight of 712.61 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(E,4E)-2-amino-3-[(2,6-dichlorobenzoyl)amino]-4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonyliminobut-2-enoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171649638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).