(E)-6-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3-(phenylmethoxycarbonylamino)hex-1-ene-1-sulfonic acid

C29H33NO7S2 — CID 87445104

IUPAC(E)-6-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3-(phenylmethoxycarbonylamino)hex-1-ene-1-sulfonic acid
SMILESCOc1ccc(CCC(SCc2ccc(OC)cc2)C(/C=C/S(=O)(=O)O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H33NO7S2/c1-35-25-13-8-22(9-14-25)12-17-28(38-21-24-10-15-26(36-2)16-11-24)27(18-19-39(32,33)34)30-29(31)37-20-23-6-4-3-5-7-23/h3-11,13-16,18-19,27-28H,12,17,20-21H2,1-2H3,(H,30,31)(H,32,33,34)/b19-18+
InChIKeyMEDQXSZGOYOYIV-VHEBQXMUSA-N
MW571.72 g/mol
LogP5.63
Rot. Bonds14

About (E)-6-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3-(phenylmethoxycarbonylamino)hex-1-ene-1-sulfonic acid

(E)-6-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3-(phenylmethoxycarbonylamino)hex-1-ene-1-sulfonic acid (PubChem CID 87445104) has the molecular formula C29H33NO7S2 and a molecular weight of 571.72 g/mol. Its IUPAC name is (E)-6-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3-(phenylmethoxycarbonylamino)hex-1-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-6-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3-(phenylmethoxycarbonylamino)hex-1-ene-1-sulfonic acid
PubChem CID87445104
Molecular FormulaC29H33NO7S2
Molecular Weight571.72 g/mol
Exact Mass571.17
IUPAC Name(E)-6-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3-(phenylmethoxycarbonylamino)hex-1-ene-1-sulfonic acid
SMILESCOc1ccc(CCC(SCc2ccc(OC)cc2)C(/C=C/S(=O)(=O)O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H33NO7S2/c1-35-25-13-8-22(9-14-25)12-17-28(38-21-24-10-15-26(36-2)16-11-24)27(18-19-39(32,33)34)30-29(31)37-20-23-6-4-3-5-7-23/h3-11,13-16,18-19,27-28H,12,17,20-21H2,1-2H3,(H,30,31)(H,32,33,34)/b19-18+
InChIKeyMEDQXSZGOYOYIV-VHEBQXMUSA-N
XLogP5.63
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (E)-6-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3-(phenylmethoxycarbonylamino)hex-1-ene-1-sulfonic acid with MolForge

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Related Compounds

(E)-4-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-ene-1-sulfonic acid
CID 87446616
methyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 68973009
(2R,3R)-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 101003151
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664
(2R,3R)-6-[methoxy(methyl)amino]-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11145404
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
(2R)-3-hydroxy-2-[(4-methoxyphenyl)methoxycarbonylamino]propanoic acid
CID 18611397
2,2-dimethylpropyl (2R,3R)-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenylpentane-2-sulfonate
CID 58706123
benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate
CID 11392783
methyl N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]carbamate
CID 11246138
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314

Frequently Asked Questions

What is the IUPAC name of (E)-6-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3-(phenylmethoxycarbonylamino)hex-1-ene-1-sulfonic acid?
The IUPAC name of (E)-6-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3-(phenylmethoxycarbonylamino)hex-1-ene-1-sulfonic acid (CID 87445104) is (E)-6-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3-(phenylmethoxycarbonylamino)hex-1-ene-1-sulfonic acid.
What is the SMILES notation for (E)-6-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3-(phenylmethoxycarbonylamino)hex-1-ene-1-sulfonic acid?
The canonical SMILES for (E)-6-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3-(phenylmethoxycarbonylamino)hex-1-ene-1-sulfonic acid is COc1ccc(CCC(SCc2ccc(OC)cc2)C(/C=C/S(=O)(=O)O)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of (E)-6-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3-(phenylmethoxycarbonylamino)hex-1-ene-1-sulfonic acid?
The InChIKey is MEDQXSZGOYOYIV-VHEBQXMUSA-N. The full InChI is InChI=1S/C29H33NO7S2/c1-35-25-13-8-22(9-14-25)12-17-28(38-21-24-10-15-26(36-2)16-11-24)27(18-19-39(32,33)34)30-29(31)37-20-23-6-4-3-5-7-23/h3-11,13-16,18-19,27-28H,12,17,20-21H2,1-2H3,(H,30,31)(H,32,33,34)/b19-18+.
What are the key properties of (E)-6-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3-(phenylmethoxycarbonylamino)hex-1-ene-1-sulfonic acid?
(E)-6-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3-(phenylmethoxycarbonylamino)hex-1-ene-1-sulfonic acid has a molecular weight of 571.72 g/mol, XLogP of 5.63, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3-(phenylmethoxycarbonylamino)hex-1-ene-1-sulfonic acid is sourced from PubChem (CID 87445104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).