[(E)-8-[[3-(3-chloro-4-methoxyphenyl)-1-(methylsulfonylmethoxy)-1-oxopropan-2-yl]amino]-1-methoxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl] 2-(2,2-dimethylbutanoyloxy)-4-methylpentanoate

C40H56ClNO11S — CID 18725273

IUPAC[(E)-8-[[3-(3-chloro-4-methoxyphenyl)-1-(methylsulfonylmethoxy)-1-oxopropan-2-yl]amino]-1-methoxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl] 2-(2,2-dimethylbutanoyloxy)-4-methylpentanoate
SMILESCCC(C)(C)C(=O)OC(CC(C)C)C(=O)OC(C/C=C/C(=O)NC(Cc1ccc(OC)c(Cl)c1)C(=O)OCS(C)(=O)=O)C(C)CC(OC)c1ccccc1
InChIInChI=1S/C40H56ClNO11S/c1-10-40(5,6)39(46)53-35(21-26(2)3)38(45)52-32(27(4)22-34(50-8)29-15-12-11-13-16-29)17-14-18-36(43)42-31(37(44)51-25-54(9,47)48)24-28-19-20-33(49-7)30(41)23-28/h11-16,18-20,23,26-27,31-32,34-35H,10,17,21-22,24-25H2,1-9H3,(H,42,43)/b18-14+
InChIKeyWWXLPEWRTVBUOV-NBVRZTHBSA-N
MW794.40 g/mol
LogP6.59
Rot. Bonds22

About [(E)-8-[[3-(3-chloro-4-methoxyphenyl)-1-(methylsulfonylmethoxy)-1-oxopropan-2-yl]amino]-1-methoxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl] 2-(2,2-dimethylbutanoyloxy)-4-methylpentanoate

[(E)-8-[[3-(3-chloro-4-methoxyphenyl)-1-(methylsulfonylmethoxy)-1-oxopropan-2-yl]amino]-1-methoxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl] 2-(2,2-dimethylbutanoyloxy)-4-methylpentanoate (PubChem CID 18725273) has the molecular formula C40H56ClNO11S and a molecular weight of 794.40 g/mol. Its IUPAC name is [(E)-8-[[3-(3-chloro-4-methoxyphenyl)-1-(methylsulfonylmethoxy)-1-oxopropan-2-yl]amino]-1-methoxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl] 2-(2,2-dimethylbutanoyloxy)-4-methylpentanoate.

Molecular Properties

Compound Name[(E)-8-[[3-(3-chloro-4-methoxyphenyl)-1-(methylsulfonylmethoxy)-1-oxopropan-2-yl]amino]-1-methoxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl] 2-(2,2-dimethylbutanoyloxy)-4-methylpentanoate
PubChem CID18725273
Molecular FormulaC40H56ClNO11S
Molecular Weight794.40 g/mol
Exact Mass793.33
IUPAC Name[(E)-8-[[3-(3-chloro-4-methoxyphenyl)-1-(methylsulfonylmethoxy)-1-oxopropan-2-yl]amino]-1-methoxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl] 2-(2,2-dimethylbutanoyloxy)-4-methylpentanoate
SMILESCCC(C)(C)C(=O)OC(CC(C)C)C(=O)OC(C/C=C/C(=O)NC(Cc1ccc(OC)c(Cl)c1)C(=O)OCS(C)(=O)=O)C(C)CC(OC)c1ccccc1
InChIInChI=1S/C40H56ClNO11S/c1-10-40(5,6)39(46)53-35(21-26(2)3)38(45)52-32(27(4)22-34(50-8)29-15-12-11-13-16-29)17-14-18-36(43)42-31(37(44)51-25-54(9,47)48)24-28-19-20-33(49-7)30(41)23-28/h11-16,18-20,23,26-27,31-32,34-35H,10,17,21-22,24-25H2,1-9H3,(H,42,43)/b18-14+
InChIKeyWWXLPEWRTVBUOV-NBVRZTHBSA-N
XLogP6.59
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.40
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl] (2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate
CID 71583254
3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(E)-5-(2-hydroxy-4-methylpentanoyl)oxy-6-(3-phenyloxiran-2-yl)hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid
CID 88631721
[(2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate
CID 162912762
[(2S)-1-[(E,2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-oxo-1-(2,2,2-trichloroethoxy)propan-2-yl]amino]-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-7-oxohept-5-en-3-yl]oxy-4-methyl-1-oxopentan-2-yl] (2S)-5-azido-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoate
CID 71584395
2,2,2-trichloroethyl 3-(3-chloro-4-methoxyphenyl)-2-[[(2E,6R,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]propanoate
CID 59936723
(2R)-2-[[(2E,5S,6R,7E)-5-[(2S)-2-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-phenylpropanoic acid
CID 11802887
(2S)-2-[3-[[(2R)-2-amino-3-(3-chloro-4-methoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoyl]oxy-4-methylpentanoic acid
CID 70660583
[(2S)-1-(2-acetamidoethylsulfanyl)-4-methyl-1-oxopentan-2-yl] 3-[[3-(3-chloro-4-methoxyphenyl)-2-[[(2E,5S,6R,7E)-5-hydroxy-6-methyl-8-(1-methylpyrazol-4-yl)octa-2,7-dienoyl]amino]propanoyl]amino]-2,2-dimethylpropanoate
CID 175776151
benzyl (2S)-2-[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyloxy]-4-methylpentanoate
CID 10555628
methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate
CID 164901677
methyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate
CID 174326365
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680

Frequently Asked Questions

What is the IUPAC name of [(E)-8-[[3-(3-chloro-4-methoxyphenyl)-1-(methylsulfonylmethoxy)-1-oxopropan-2-yl]amino]-1-methoxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl] 2-(2,2-dimethylbutanoyloxy)-4-methylpentanoate?
The IUPAC name of [(E)-8-[[3-(3-chloro-4-methoxyphenyl)-1-(methylsulfonylmethoxy)-1-oxopropan-2-yl]amino]-1-methoxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl] 2-(2,2-dimethylbutanoyloxy)-4-methylpentanoate (CID 18725273) is [(E)-8-[[3-(3-chloro-4-methoxyphenyl)-1-(methylsulfonylmethoxy)-1-oxopropan-2-yl]amino]-1-methoxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl] 2-(2,2-dimethylbutanoyloxy)-4-methylpentanoate.
What is the SMILES notation for [(E)-8-[[3-(3-chloro-4-methoxyphenyl)-1-(methylsulfonylmethoxy)-1-oxopropan-2-yl]amino]-1-methoxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl] 2-(2,2-dimethylbutanoyloxy)-4-methylpentanoate?
The canonical SMILES for [(E)-8-[[3-(3-chloro-4-methoxyphenyl)-1-(methylsulfonylmethoxy)-1-oxopropan-2-yl]amino]-1-methoxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl] 2-(2,2-dimethylbutanoyloxy)-4-methylpentanoate is CCC(C)(C)C(=O)OC(CC(C)C)C(=O)OC(C/C=C/C(=O)NC(Cc1ccc(OC)c(Cl)c1)C(=O)OCS(C)(=O)=O)C(C)CC(OC)c1ccccc1.
What is the InChIKey of [(E)-8-[[3-(3-chloro-4-methoxyphenyl)-1-(methylsulfonylmethoxy)-1-oxopropan-2-yl]amino]-1-methoxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl] 2-(2,2-dimethylbutanoyloxy)-4-methylpentanoate?
The InChIKey is WWXLPEWRTVBUOV-NBVRZTHBSA-N. The full InChI is InChI=1S/C40H56ClNO11S/c1-10-40(5,6)39(46)53-35(21-26(2)3)38(45)52-32(27(4)22-34(50-8)29-15-12-11-13-16-29)17-14-18-36(43)42-31(37(44)51-25-54(9,47)48)24-28-19-20-33(49-7)30(41)23-28/h11-16,18-20,23,26-27,31-32,34-35H,10,17,21-22,24-25H2,1-9H3,(H,42,43)/b18-14+.
What are the key properties of [(E)-8-[[3-(3-chloro-4-methoxyphenyl)-1-(methylsulfonylmethoxy)-1-oxopropan-2-yl]amino]-1-methoxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl] 2-(2,2-dimethylbutanoyloxy)-4-methylpentanoate?
[(E)-8-[[3-(3-chloro-4-methoxyphenyl)-1-(methylsulfonylmethoxy)-1-oxopropan-2-yl]amino]-1-methoxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl] 2-(2,2-dimethylbutanoyloxy)-4-methylpentanoate has a molecular weight of 794.40 g/mol, XLogP of 6.59, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-8-[[3-(3-chloro-4-methoxyphenyl)-1-(methylsulfonylmethoxy)-1-oxopropan-2-yl]amino]-1-methoxy-3-methyl-8-oxo-1-phenyloct-6-en-4-yl] 2-(2,2-dimethylbutanoyloxy)-4-methylpentanoate is sourced from PubChem (CID 18725273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).