ethyl (2S)-2-[2-(4-chlorophenyl)-6-methyl-4-[methyl-[methyl-[methyl-[(3Z)-penta-1,3-dien-2-yl]amino]amino]amino]-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C29H40ClN3O3S — CID 134399645

IUPACethyl (2S)-2-[2-(4-chlorophenyl)-6-methyl-4-[methyl-[methyl-[methyl-[(3Z)-penta-1,3-dien-2-yl]amino]amino]amino]-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=C(/C=C\C)N(C)N(C)N(C)c1cc(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(-c2ccc(Cl)cc2)c1S
InChIInChI=1S/C29H40ClN3O3S/c1-11-13-20(4)31(8)33(10)32(9)23-18-19(3)24(26(28(34)35-12-2)36-29(5,6)7)25(27(23)37)21-14-16-22(30)17-15-21/h11,13-18,26,37H,4,12H2,1-3,5-10H3/b13-11-/t26-/m0/s1
InChIKeyVYCYGAIKMBHEBQ-YYFQYTQESA-N
MW546.18 g/mol
LogP7.24
Rot. Bonds10

About ethyl (2S)-2-[2-(4-chlorophenyl)-6-methyl-4-[methyl-[methyl-[methyl-[(3Z)-penta-1,3-dien-2-yl]amino]amino]amino]-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[2-(4-chlorophenyl)-6-methyl-4-[methyl-[methyl-[methyl-[(3Z)-penta-1,3-dien-2-yl]amino]amino]amino]-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 134399645) has the molecular formula C29H40ClN3O3S and a molecular weight of 546.18 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(4-chlorophenyl)-6-methyl-4-[methyl-[methyl-[methyl-[(3Z)-penta-1,3-dien-2-yl]amino]amino]amino]-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(4-chlorophenyl)-6-methyl-4-[methyl-[methyl-[methyl-[(3Z)-penta-1,3-dien-2-yl]amino]amino]amino]-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID134399645
Molecular FormulaC29H40ClN3O3S
Molecular Weight546.18 g/mol
Exact Mass545.25
IUPAC Nameethyl (2S)-2-[2-(4-chlorophenyl)-6-methyl-4-[methyl-[methyl-[methyl-[(3Z)-penta-1,3-dien-2-yl]amino]amino]amino]-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=C(/C=C\C)N(C)N(C)N(C)c1cc(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(-c2ccc(Cl)cc2)c1S
InChIInChI=1S/C29H40ClN3O3S/c1-11-13-20(4)31(8)33(10)32(9)23-18-19(3)24(26(28(34)35-12-2)36-29(5,6)7)25(27(23)37)21-14-16-22(30)17-15-21/h11,13-18,26,37H,4,12H2,1-3,5-10H3/b13-11-/t26-/m0/s1
InChIKeyVYCYGAIKMBHEBQ-YYFQYTQESA-N
XLogP7.24
TPSA45.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.18
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-[2-(4-chlorophenyl)-6-methyl-4-[methyl-[methyl-[methyl-[(3Z)-penta-1,3-dien-2-yl]amino]amino]amino]-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-(4-chlorophenyl)-6-methyl-4-[methyl-[methyl-[methyl-[(3Z)-penta-1,3-dien-2-yl]amino]amino]amino]-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[2-(4-chlorophenyl)-6-methyl-4-[methyl-[methyl-[methyl-[(3Z)-penta-1,3-dien-2-yl]amino]amino]amino]-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 134399645) is ethyl (2S)-2-[2-(4-chlorophenyl)-6-methyl-4-[methyl-[methyl-[methyl-[(3Z)-penta-1,3-dien-2-yl]amino]amino]amino]-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[2-(4-chlorophenyl)-6-methyl-4-[methyl-[methyl-[methyl-[(3Z)-penta-1,3-dien-2-yl]amino]amino]amino]-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[2-(4-chlorophenyl)-6-methyl-4-[methyl-[methyl-[methyl-[(3Z)-penta-1,3-dien-2-yl]amino]amino]amino]-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is C=C(/C=C\C)N(C)N(C)N(C)c1cc(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(-c2ccc(Cl)cc2)c1S.
What is the InChIKey of ethyl (2S)-2-[2-(4-chlorophenyl)-6-methyl-4-[methyl-[methyl-[methyl-[(3Z)-penta-1,3-dien-2-yl]amino]amino]amino]-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is VYCYGAIKMBHEBQ-YYFQYTQESA-N. The full InChI is InChI=1S/C29H40ClN3O3S/c1-11-13-20(4)31(8)33(10)32(9)23-18-19(3)24(26(28(34)35-12-2)36-29(5,6)7)25(27(23)37)21-14-16-22(30)17-15-21/h11,13-18,26,37H,4,12H2,1-3,5-10H3/b13-11-/t26-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-(4-chlorophenyl)-6-methyl-4-[methyl-[methyl-[methyl-[(3Z)-penta-1,3-dien-2-yl]amino]amino]amino]-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[2-(4-chlorophenyl)-6-methyl-4-[methyl-[methyl-[methyl-[(3Z)-penta-1,3-dien-2-yl]amino]amino]amino]-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 546.18 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-(4-chlorophenyl)-6-methyl-4-[methyl-[methyl-[methyl-[(3Z)-penta-1,3-dien-2-yl]amino]amino]amino]-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 134399645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).