methyl (2S)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(4-nitrophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]propanoate

C40H36Cl2N2O9S — CID 66719419

IUPACmethyl (2S)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(4-nitrophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]propanoate
SMILESCC[C@@H](c1ccccc1)N([C@@H](Cc1ccc2c(c1)OC[C@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)O2)C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C40H36Cl2N2O9S/c1-3-35(28-7-5-4-6-8-28)43(54(48,49)32-17-13-30(14-18-32)44(46)47)36(40(45)50-2)22-26-10-20-37-38(23-26)52-25-39(53-37)29-11-15-31(16-12-29)51-24-27-9-19-33(41)34(42)21-27/h4-21,23,35-36,39H,3,22,24-25H2,1-2H3/t35-,36-,39+/m0/s1
InChIKeyFVLLSXQHLDNFST-VHYZKNOSSA-N
MW791.71 g/mol
LogP8.92
Rot. Bonds14

About methyl (2S)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(4-nitrophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]propanoate

methyl (2S)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(4-nitrophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]propanoate (PubChem CID 66719419) has the molecular formula C40H36Cl2N2O9S and a molecular weight of 791.71 g/mol. Its IUPAC name is methyl (2S)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(4-nitrophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(4-nitrophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]propanoate
PubChem CID66719419
Molecular FormulaC40H36Cl2N2O9S
Molecular Weight791.71 g/mol
Exact Mass790.15
IUPAC Namemethyl (2S)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(4-nitrophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]propanoate
SMILESCC[C@@H](c1ccccc1)N([C@@H](Cc1ccc2c(c1)OC[C@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)O2)C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C40H36Cl2N2O9S/c1-3-35(28-7-5-4-6-8-28)43(54(48,49)32-17-13-30(14-18-32)44(46)47)36(40(45)50-2)22-26-10-20-37-38(23-26)52-25-39(53-37)29-11-15-31(16-12-29)51-24-27-9-19-33(41)34(42)21-27/h4-21,23,35-36,39H,3,22,24-25H2,1-2H3/t35-,36-,39+/m0/s1
InChIKeyFVLLSXQHLDNFST-VHYZKNOSSA-N
XLogP8.92
TPSA134.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.71
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(4-nitrophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[[(1S)-1-phenylpropyl]amino]propanoate
CID 58327352
(2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2-methoxy-4-pyridinyl)phenyl]propanoic acid
CID 58327385
2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-fluorophenyl)phenyl]propanoic acid
CID 66719209
2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-pyrimidin-4-ylphenyl)propanoic acid
CID 66719689
methyl (2S)-3-[6-[(6R)-6-[4-[(3,4-dichlorophenyl)methoxy]phenyl]cyclohexa-1,3-dien-1-yl]-1,4-dioxin-2-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 66719471
methyl (2S)-2-[[(3S)-7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-phenylphenyl)propanoate
CID 86654902
methyl (2R)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate;hydrochloride
CID 66719342
7-O-tert-butyl 8-O-methyl (3R,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7,8-dicarboxylate
CID 58327259
methyl (2S)-2-[[(8S)-7-[4-(2-amino-1,3-thiazol-4-yl)phenyl]sulfonyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoate
CID 87324873
2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(1-phenylpropyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,5-dimethyl-4-pyridinyl)phenyl]propanoic acid
CID 76761582
methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoate
CID 87122799
2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-quinolin-4-ylphenyl)propanoic acid
CID 67249834

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(4-nitrophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(4-nitrophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]propanoate (CID 66719419) is methyl (2S)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(4-nitrophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(4-nitrophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(4-nitrophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]propanoate is CC[C@@H](c1ccccc1)N([C@@H](Cc1ccc2c(c1)OC[C@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)O2)C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2S)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(4-nitrophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]propanoate?
The InChIKey is FVLLSXQHLDNFST-VHYZKNOSSA-N. The full InChI is InChI=1S/C40H36Cl2N2O9S/c1-3-35(28-7-5-4-6-8-28)43(54(48,49)32-17-13-30(14-18-32)44(46)47)36(40(45)50-2)22-26-10-20-37-38(23-26)52-25-39(53-37)29-11-15-31(16-12-29)51-24-27-9-19-33(41)34(42)21-27/h4-21,23,35-36,39H,3,22,24-25H2,1-2H3/t35-,36-,39+/m0/s1.
What are the key properties of methyl (2S)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(4-nitrophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]propanoate?
methyl (2S)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(4-nitrophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]propanoate has a molecular weight of 791.71 g/mol, XLogP of 8.92, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-[(4-nitrophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]propanoate is sourced from PubChem (CID 66719419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).