[(E)-[amino-[3-[2-[[3-(3,4-dimethoxyphenyl)phenyl]sulfonylmethyl]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxopropyl]phenyl]methylidene]amino] acetate

C39H50N4O9S — CID 59603806

IUPAC[(E)-[amino-[3-[2-[[3-(3,4-dimethoxyphenyl)phenyl]sulfonylmethyl]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxopropyl]phenyl]methylidene]amino] acetate
SMILESCOc1ccc(-c2cccc(S(=O)(=O)CC(Cc3cccc(/C(N)=N\OC(C)=O)c3)C(=O)N3CCC(CCNC(=O)OC(C)(C)C)CC3)c2)cc1OC
InChIInChI=1S/C39H50N4O9S/c1-26(44)52-42-36(40)31-11-7-9-28(21-31)22-32(37(45)43-19-16-27(17-20-43)15-18-41-38(46)51-39(2,3)4)25-53(47,48)33-12-8-10-29(23-33)30-13-14-34(49-5)35(24-30)50-6/h7-14,21,23-24,27,32H,15-20,22,25H2,1-6H3,(H2,40,42)(H,41,46)
InChIKeyZQSQVQYFUXHQDE-UHFFFAOYSA-N
MW750.92 g/mol
LogP5.34
Rot. Bonds14

About [(E)-[amino-[3-[2-[[3-(3,4-dimethoxyphenyl)phenyl]sulfonylmethyl]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxopropyl]phenyl]methylidene]amino] acetate

[(E)-[amino-[3-[2-[[3-(3,4-dimethoxyphenyl)phenyl]sulfonylmethyl]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxopropyl]phenyl]methylidene]amino] acetate (PubChem CID 59603806) has the molecular formula C39H50N4O9S and a molecular weight of 750.92 g/mol. Its IUPAC name is [(E)-[amino-[3-[2-[[3-(3,4-dimethoxyphenyl)phenyl]sulfonylmethyl]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxopropyl]phenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[amino-[3-[2-[[3-(3,4-dimethoxyphenyl)phenyl]sulfonylmethyl]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxopropyl]phenyl]methylidene]amino] acetate
PubChem CID59603806
Molecular FormulaC39H50N4O9S
Molecular Weight750.92 g/mol
Exact Mass750.33
IUPAC Name[(E)-[amino-[3-[2-[[3-(3,4-dimethoxyphenyl)phenyl]sulfonylmethyl]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxopropyl]phenyl]methylidene]amino] acetate
SMILESCOc1ccc(-c2cccc(S(=O)(=O)CC(Cc3cccc(/C(N)=N\OC(C)=O)c3)C(=O)N3CCC(CCNC(=O)OC(C)(C)C)CC3)c2)cc1OC
InChIInChI=1S/C39H50N4O9S/c1-26(44)52-42-36(40)31-11-7-9-28(21-31)22-32(37(45)43-19-16-27(17-20-43)15-18-41-38(46)51-39(2,3)4)25-53(47,48)33-12-8-10-29(23-33)30-13-14-34(49-5)35(24-30)50-6/h7-14,21,23-24,27,32H,15-20,22,25H2,1-6H3,(H2,40,42)(H,41,46)
InChIKeyZQSQVQYFUXHQDE-UHFFFAOYSA-N
XLogP5.34
TPSA175.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.92
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[amino-[3-[2-[[3-(3,4-dimethoxyphenyl)phenyl]sulfonylmethyl]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxopropyl]phenyl]methylidene]amino] acetate with MolForge

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Related Compounds

[[amino-[3-[(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxo-2-[[3-[4-(phenylmethoxycarbonylamino)butyl]phenyl]sulfonylamino]propyl]phenyl]methylidene]amino] acetate
CID 91152462
[(Z)-[amino-[3-[(2S)-2-(naphthalen-2-ylsulfonylamino)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]phenyl]methylidene]amino] acetate
CID 134304852
tert-butyl N-[(2S)-1-[4-[3-(3,4-dimethoxyphenyl)-5,5-dimethyl-6-oxo-4H-pyridazin-1-yl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 86717235
4-[1-[(2S)-2-[[3-(4-tert-butylphenyl)phenyl]sulfanylamino]-3-[3-[(E)-N'-methoxycarbamimidoyl]phenyl]propanoyl]piperidin-4-yl]-N-methylbutanamide
CID 130388789
3-amino-N-[4-[3-[[(2S)-1-[4-[2-(benzylcarbamoylamino)ethyl]piperidin-1-yl]-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]sulfamoyl]phenyl]phenyl]propanamide
CID 71495868
tert-butyl N-[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 86717175
tert-butyl N-[[4-[(3R)-3-[[3-[3-(cyclopropylmethylsulfonyl)phenyl]phenyl]methyl]-4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 159822825
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
benzyl 4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylmethyl]-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate
CID 161268362
tert-butyl (3R)-4-[[4-[(E)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-oxo-3-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]butanoate
CID 91299788
tert-butyl N-[[3-[(E)-1-[[[3-(methoxymethyl)pyrrolidin-1-yl]-(methylideneamino)methylidene]amino]prop-1-en-2-yl]phenyl]methyl]carbamate
CID 126512860
3-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 4713358

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-[3-[2-[[3-(3,4-dimethoxyphenyl)phenyl]sulfonylmethyl]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxopropyl]phenyl]methylidene]amino] acetate?
The IUPAC name of [(E)-[amino-[3-[2-[[3-(3,4-dimethoxyphenyl)phenyl]sulfonylmethyl]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxopropyl]phenyl]methylidene]amino] acetate (CID 59603806) is [(E)-[amino-[3-[2-[[3-(3,4-dimethoxyphenyl)phenyl]sulfonylmethyl]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxopropyl]phenyl]methylidene]amino] acetate.
What is the SMILES notation for [(E)-[amino-[3-[2-[[3-(3,4-dimethoxyphenyl)phenyl]sulfonylmethyl]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxopropyl]phenyl]methylidene]amino] acetate?
The canonical SMILES for [(E)-[amino-[3-[2-[[3-(3,4-dimethoxyphenyl)phenyl]sulfonylmethyl]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxopropyl]phenyl]methylidene]amino] acetate is COc1ccc(-c2cccc(S(=O)(=O)CC(Cc3cccc(/C(N)=N\OC(C)=O)c3)C(=O)N3CCC(CCNC(=O)OC(C)(C)C)CC3)c2)cc1OC.
What is the InChIKey of [(E)-[amino-[3-[2-[[3-(3,4-dimethoxyphenyl)phenyl]sulfonylmethyl]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxopropyl]phenyl]methylidene]amino] acetate?
The InChIKey is ZQSQVQYFUXHQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N4O9S/c1-26(44)52-42-36(40)31-11-7-9-28(21-31)22-32(37(45)43-19-16-27(17-20-43)15-18-41-38(46)51-39(2,3)4)25-53(47,48)33-12-8-10-29(23-33)30-13-14-34(49-5)35(24-30)50-6/h7-14,21,23-24,27,32H,15-20,22,25H2,1-6H3,(H2,40,42)(H,41,46).
What are the key properties of [(E)-[amino-[3-[2-[[3-(3,4-dimethoxyphenyl)phenyl]sulfonylmethyl]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxopropyl]phenyl]methylidene]amino] acetate?
[(E)-[amino-[3-[2-[[3-(3,4-dimethoxyphenyl)phenyl]sulfonylmethyl]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxopropyl]phenyl]methylidene]amino] acetate has a molecular weight of 750.92 g/mol, XLogP of 5.34, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-[3-[2-[[3-(3,4-dimethoxyphenyl)phenyl]sulfonylmethyl]-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxopropyl]phenyl]methylidene]amino] acetate is sourced from PubChem (CID 59603806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).